3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-N-isocyanoaniline;[3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]phenyl]urea;3-[1-[3-(carbamoylamino)phenyl]-4-phenylpiperazin-2-yl]propanamide;1-[3-[[3-[2-(3-hydroxypropoxy)prop-2-enyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol;3-hydroxypropyl N-[3-[2-(3-amino-3-oxopropyl)-4-phenylpiperazin-1-yl]phenyl]carbamate;2-[3-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]phenyl]acetamide

C131H152N24O12 — CID 157281344

IUPAC3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-N-isocyanoaniline;[3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]phenyl]urea;3-[1-[3-(carbamoylamino)phenyl]-4-phenylpiperazin-2-yl]propanamide;1-[3-[[3-[2-(3-hydroxypropoxy)prop-2-enyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol;3-hydroxypropyl N-[3-[2-(3-amino-3-oxopropyl)-4-phenylpiperazin-1-yl]phenyl]carbamate;2-[3-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]phenyl]acetamide
SMILESC=C(Cc1cccc(Cn2cnc(-c3ccccc3)c2CC(C)O)c1)OCCCO.C=C(N)Cc1c(Cc2ccccc2)ncn1Cc1cccc(NC(N)=O)c1.CC(O)Cc1c(-c2ccccc2)ncn1Cc1cccc(CC(N)=O)c1.NC(=O)CCC1CN(c2ccccc2)CCN1c1cccc(NC(=O)OCCCO)c1.NC(=O)CCC1CN(c2ccccc2)CCN1c1cccc(NC(N)=O)c1.[C-]#[N+]Nc1cccc(Cn2cnc(Cc3ccccc3)c2CC(=C)N)c1
InChIInChI=1S/C25H30N2O3.C23H30N4O4.C21H23N5O.C21H21N5.C21H23N3O2.C20H25N5O2/c1-19(29)14-24-25(23-10-4-3-5-11-23)26-18-27(24)17-22-9-6-8-21(16-22)15-20(2)30-13-7-12-28;24-22(29)11-10-21-17-26(19-7-2-1-3-8-19)12-13-27(21)20-9-4-6-18(16-20)25-23(30)31-15-5-14-28;1-15(22)10-20-19(12-16-6-3-2-4-7-16)24-14-26(20)13-17-8-5-9-18(11-17)25-21(23)27;1-16(22)11-21-20(13-17-7-4-3-5-8-17)24-15-26(21)14-18-9-6-10-19(12-18)25-23-2;1-15(25)10-19-21(18-8-3-2-4-9-18)23-14-24(19)13-17-7-5-6-16(11-17)12-20(22)26;21-19(26)10-9-18-14-24(16-6-2-1-3-7-16)11-12-25(18)17-8-4-5-15(13-17)23-20(22)27/h3-6,8-11,16,18-19,28-29H,2,7,12-15,17H2,1H3;1-4,6-9,16,21,28H,5,10-15,17H2,(H2,24,29)(H,25,30);2-9,11,14H,1,10,12-13,22H2,(H3,23,25,27);3-10,12,15,25H,1,11,13-14,22H2;2-9,11,14-15,25H,10,12-13H2,1H3,(H2,22,26);1-8,13,18H,9-12,14H2,(H2,21,26)(H3,22,23,27)
InChIKeyAZRWNOCHZNBKIK-UHFFFAOYSA-N
MW2254.81 g/mol
LogP18.05
Rot. Bonds47

About 3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-N-isocyanoaniline;[3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]phenyl]urea;3-[1-[3-(carbamoylamino)phenyl]-4-phenylpiperazin-2-yl]propanamide;1-[3-[[3-[2-(3-hydroxypropoxy)prop-2-enyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol;3-hydroxypropyl N-[3-[2-(3-amino-3-oxopropyl)-4-phenylpiperazin-1-yl]phenyl]carbamate;2-[3-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]phenyl]acetamide

3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-N-isocyanoaniline;[3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]phenyl]urea;3-[1-[3-(carbamoylamino)phenyl]-4-phenylpiperazin-2-yl]propanamide;1-[3-[[3-[2-(3-hydroxypropoxy)prop-2-enyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol;3-hydroxypropyl N-[3-[2-(3-amino-3-oxopropyl)-4-phenylpiperazin-1-yl]phenyl]carbamate;2-[3-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]phenyl]acetamide (PubChem CID 157281344) has the molecular formula C131H152N24O12 and a molecular weight of 2254.81 g/mol. Its IUPAC name is 3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-N-isocyanoaniline;[3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]phenyl]urea;3-[1-[3-(carbamoylamino)phenyl]-4-phenylpiperazin-2-yl]propanamide;1-[3-[[3-[2-(3-hydroxypropoxy)prop-2-enyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol;3-hydroxypropyl N-[3-[2-(3-amino-3-oxopropyl)-4-phenylpiperazin-1-yl]phenyl]carbamate;2-[3-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound Name3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-N-isocyanoaniline;[3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]phenyl]urea;3-[1-[3-(carbamoylamino)phenyl]-4-phenylpiperazin-2-yl]propanamide;1-[3-[[3-[2-(3-hydroxypropoxy)prop-2-enyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol;3-hydroxypropyl N-[3-[2-(3-amino-3-oxopropyl)-4-phenylpiperazin-1-yl]phenyl]carbamate;2-[3-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]phenyl]acetamide
PubChem CID157281344
Molecular FormulaC131H152N24O12
Molecular Weight2254.81 g/mol
Exact Mass2253.20
IUPAC Name3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-N-isocyanoaniline;[3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]phenyl]urea;3-[1-[3-(carbamoylamino)phenyl]-4-phenylpiperazin-2-yl]propanamide;1-[3-[[3-[2-(3-hydroxypropoxy)prop-2-enyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol;3-hydroxypropyl N-[3-[2-(3-amino-3-oxopropyl)-4-phenylpiperazin-1-yl]phenyl]carbamate;2-[3-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]phenyl]acetamide
SMILESC=C(Cc1cccc(Cn2cnc(-c3ccccc3)c2CC(C)O)c1)OCCCO.C=C(N)Cc1c(Cc2ccccc2)ncn1Cc1cccc(NC(N)=O)c1.CC(O)Cc1c(-c2ccccc2)ncn1Cc1cccc(CC(N)=O)c1.NC(=O)CCC1CN(c2ccccc2)CCN1c1cccc(NC(=O)OCCCO)c1.NC(=O)CCC1CN(c2ccccc2)CCN1c1cccc(NC(N)=O)c1.[C-]#[N+]Nc1cccc(Cn2cnc(Cc3ccccc3)c2CC(=C)N)c1
InChIInChI=1S/C25H30N2O3.C23H30N4O4.C21H23N5O.C21H21N5.C21H23N3O2.C20H25N5O2/c1-19(29)14-24-25(23-10-4-3-5-11-23)26-18-27(24)17-22-9-6-8-21(16-22)15-20(2)30-13-7-12-28;24-22(29)11-10-21-17-26(19-7-2-1-3-8-19)12-13-27(21)20-9-4-6-18(16-20)25-23(30)31-15-5-14-28;1-15(22)10-20-19(12-16-6-3-2-4-7-16)24-14-26(20)13-17-8-5-9-18(11-17)25-21(23)27;1-16(22)11-21-20(13-17-7-4-3-5-8-17)24-15-26(21)14-18-9-6-10-19(12-18)25-23-2;1-15(25)10-19-21(18-8-3-2-4-9-18)23-14-24(19)13-17-7-5-6-16(11-17)12-20(22)26;21-19(26)10-9-18-14-24(16-6-2-1-3-7-16)11-12-25(18)17-8-4-5-15(13-17)23-20(22)27/h3-6,8-11,16,18-19,28-29H,2,7,12-15,17H2,1H3;1-4,6-9,16,21,28H,5,10-15,17H2,(H2,24,29)(H,25,30);2-9,11,14H,1,10,12-13,22H2,(H3,23,25,27);3-10,12,15,25H,1,11,13-14,22H2;2-9,11,14-15,25H,10,12-13H2,1H3,(H2,22,26);1-8,13,18H,9-12,14H2,(H2,21,26)(H3,22,23,27)
InChIKeyAZRWNOCHZNBKIK-UHFFFAOYSA-N
XLogP18.05
TPSA520.66 Ų
H-Bond Donors15
H-Bond Acceptors27
Rotatable Bonds47
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002254.81
LogP ≤ 518.05
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-N-isocyanoaniline;[3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]phenyl]urea;3-[1-[3-(carbamoylamino)phenyl]-4-phenylpiperazin-2-yl]propanamide;1-[3-[[3-[2-(3-hydroxypropoxy)prop-2-enyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol;3-hydroxypropyl N-[3-[2-(3-amino-3-oxopropyl)-4-phenylpiperazin-1-yl]phenyl]carbamate;2-[3-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-N-isocyanoaniline;[3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]phenyl]urea;3-[1-[3-(carbamoylamino)phenyl]-4-phenylpiperazin-2-yl]propanamide;1-[3-[[3-[2-(3-hydroxypropoxy)prop-2-enyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol;3-hydroxypropyl N-[3-[2-(3-amino-3-oxopropyl)-4-phenylpiperazin-1-yl]phenyl]carbamate;2-[3-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]phenyl]acetamide?
The IUPAC name of 3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-N-isocyanoaniline;[3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]phenyl]urea;3-[1-[3-(carbamoylamino)phenyl]-4-phenylpiperazin-2-yl]propanamide;1-[3-[[3-[2-(3-hydroxypropoxy)prop-2-enyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol;3-hydroxypropyl N-[3-[2-(3-amino-3-oxopropyl)-4-phenylpiperazin-1-yl]phenyl]carbamate;2-[3-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]phenyl]acetamide (CID 157281344) is 3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-N-isocyanoaniline;[3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]phenyl]urea;3-[1-[3-(carbamoylamino)phenyl]-4-phenylpiperazin-2-yl]propanamide;1-[3-[[3-[2-(3-hydroxypropoxy)prop-2-enyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol;3-hydroxypropyl N-[3-[2-(3-amino-3-oxopropyl)-4-phenylpiperazin-1-yl]phenyl]carbamate;2-[3-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for 3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-N-isocyanoaniline;[3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]phenyl]urea;3-[1-[3-(carbamoylamino)phenyl]-4-phenylpiperazin-2-yl]propanamide;1-[3-[[3-[2-(3-hydroxypropoxy)prop-2-enyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol;3-hydroxypropyl N-[3-[2-(3-amino-3-oxopropyl)-4-phenylpiperazin-1-yl]phenyl]carbamate;2-[3-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for 3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-N-isocyanoaniline;[3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]phenyl]urea;3-[1-[3-(carbamoylamino)phenyl]-4-phenylpiperazin-2-yl]propanamide;1-[3-[[3-[2-(3-hydroxypropoxy)prop-2-enyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol;3-hydroxypropyl N-[3-[2-(3-amino-3-oxopropyl)-4-phenylpiperazin-1-yl]phenyl]carbamate;2-[3-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]phenyl]acetamide is C=C(Cc1cccc(Cn2cnc(-c3ccccc3)c2CC(C)O)c1)OCCCO.C=C(N)Cc1c(Cc2ccccc2)ncn1Cc1cccc(NC(N)=O)c1.CC(O)Cc1c(-c2ccccc2)ncn1Cc1cccc(CC(N)=O)c1.NC(=O)CCC1CN(c2ccccc2)CCN1c1cccc(NC(=O)OCCCO)c1.NC(=O)CCC1CN(c2ccccc2)CCN1c1cccc(NC(N)=O)c1.[C-]#[N+]Nc1cccc(Cn2cnc(Cc3ccccc3)c2CC(=C)N)c1.
What is the InChIKey of 3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-N-isocyanoaniline;[3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]phenyl]urea;3-[1-[3-(carbamoylamino)phenyl]-4-phenylpiperazin-2-yl]propanamide;1-[3-[[3-[2-(3-hydroxypropoxy)prop-2-enyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol;3-hydroxypropyl N-[3-[2-(3-amino-3-oxopropyl)-4-phenylpiperazin-1-yl]phenyl]carbamate;2-[3-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]phenyl]acetamide?
The InChIKey is AZRWNOCHZNBKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3.C23H30N4O4.C21H23N5O.C21H21N5.C21H23N3O2.C20H25N5O2/c1-19(29)14-24-25(23-10-4-3-5-11-23)26-18-27(24)17-22-9-6-8-21(16-22)15-20(2)30-13-7-12-28;24-22(29)11-10-21-17-26(19-7-2-1-3-8-19)12-13-27(21)20-9-4-6-18(16-20)25-23(30)31-15-5-14-28;1-15(22)10-20-19(12-16-6-3-2-4-7-16)24-14-26(20)13-17-8-5-9-18(11-17)25-21(23)27;1-16(22)11-21-20(13-17-7-4-3-5-8-17)24-15-26(21)14-18-9-6-10-19(12-18)25-23-2;1-15(25)10-19-21(18-8-3-2-4-9-18)23-14-24(19)13-17-7-5-6-16(11-17)12-20(22)26;21-19(26)10-9-18-14-24(16-6-2-1-3-7-16)11-12-25(18)17-8-4-5-15(13-17)23-20(22)27/h3-6,8-11,16,18-19,28-29H,2,7,12-15,17H2,1H3;1-4,6-9,16,21,28H,5,10-15,17H2,(H2,24,29)(H,25,30);2-9,11,14H,1,10,12-13,22H2,(H3,23,25,27);3-10,12,15,25H,1,11,13-14,22H2;2-9,11,14-15,25H,10,12-13H2,1H3,(H2,22,26);1-8,13,18H,9-12,14H2,(H2,21,26)(H3,22,23,27).
What are the key properties of 3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-N-isocyanoaniline;[3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]phenyl]urea;3-[1-[3-(carbamoylamino)phenyl]-4-phenylpiperazin-2-yl]propanamide;1-[3-[[3-[2-(3-hydroxypropoxy)prop-2-enyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol;3-hydroxypropyl N-[3-[2-(3-amino-3-oxopropyl)-4-phenylpiperazin-1-yl]phenyl]carbamate;2-[3-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]phenyl]acetamide?
3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-N-isocyanoaniline;[3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]phenyl]urea;3-[1-[3-(carbamoylamino)phenyl]-4-phenylpiperazin-2-yl]propanamide;1-[3-[[3-[2-(3-hydroxypropoxy)prop-2-enyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol;3-hydroxypropyl N-[3-[2-(3-amino-3-oxopropyl)-4-phenylpiperazin-1-yl]phenyl]carbamate;2-[3-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]phenyl]acetamide has a molecular weight of 2254.81 g/mol, XLogP of 18.05, 47 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-N-isocyanoaniline;[3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]phenyl]urea;3-[1-[3-(carbamoylamino)phenyl]-4-phenylpiperazin-2-yl]propanamide;1-[3-[[3-[2-(3-hydroxypropoxy)prop-2-enyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol;3-hydroxypropyl N-[3-[2-(3-amino-3-oxopropyl)-4-phenylpiperazin-1-yl]phenyl]carbamate;2-[3-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 157281344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).