N-[3-[2-amino-4-(1-ethyl-5-propanoylpyrrol-3-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]butanamide;1-(3-aminophenyl)-2-(1-ethyl-5-propanoylpyrrol-3-yl)ethane-1,2-dione;butanoyl chloride;N-[3-[2-(1-ethyl-5-propanoylpyrrol-3-yl)-2-oxoacetyl]phenyl]butanamide;2-methylguanidine;hydrochloride

C67H86Cl2N12O11 — CID 158015463

IUPACN-[3-[2-amino-4-(1-ethyl-5-propanoylpyrrol-3-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]butanamide;1-(3-aminophenyl)-2-(1-ethyl-5-propanoylpyrrol-3-yl)ethane-1,2-dione;butanoyl chloride;N-[3-[2-(1-ethyl-5-propanoylpyrrol-3-yl)-2-oxoacetyl]phenyl]butanamide;2-methylguanidine;hydrochloride
SMILESCCC(=O)c1cc(C(=O)C(=O)c2cccc(N)c2)cn1CC.CCCC(=O)Cl.CCCC(=O)Nc1cccc(C(=O)C(=O)c2cc(C(=O)CC)n(CC)c2)c1.CCCC(=O)Nc1cccc(C2(c3cc(C(=O)CC)n(CC)c3)N=C(N)N(C)C2=O)c1.CN=C(N)N.Cl
InChIInChI=1S/C23H29N5O3.C21H24N2O4.C17H18N2O3.C4H7ClO.C2H7N3.ClH/c1-5-9-20(30)25-17-11-8-10-15(12-17)23(21(31)27(4)22(24)26-23)16-13-18(19(29)6-2)28(7-3)14-16;1-4-8-19(25)22-16-10-7-9-14(11-16)20(26)21(27)15-12-17(18(24)5-2)23(6-3)13-15;1-3-15(20)14-9-12(10-19(14)4-2)17(22)16(21)11-6-5-7-13(18)8-11;1-2-3-4(5)6;1-5-2(3)4;/h8,10-14H,5-7,9H2,1-4H3,(H2,24,26)(H,25,30);7,9-13H,4-6,8H2,1-3H3,(H,22,25);5-10H,3-4,18H2,1-2H3;2-3H2,1H3;1H3,(H4,3,4,5);1H
InChIKeyXVWRVSIXAAIREG-UHFFFAOYSA-N
MW1306.40 g/mol
LogP10.39
Rot. Bonds25

About N-[3-[2-amino-4-(1-ethyl-5-propanoylpyrrol-3-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]butanamide;1-(3-aminophenyl)-2-(1-ethyl-5-propanoylpyrrol-3-yl)ethane-1,2-dione;butanoyl chloride;N-[3-[2-(1-ethyl-5-propanoylpyrrol-3-yl)-2-oxoacetyl]phenyl]butanamide;2-methylguanidine;hydrochloride

N-[3-[2-amino-4-(1-ethyl-5-propanoylpyrrol-3-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]butanamide;1-(3-aminophenyl)-2-(1-ethyl-5-propanoylpyrrol-3-yl)ethane-1,2-dione;butanoyl chloride;N-[3-[2-(1-ethyl-5-propanoylpyrrol-3-yl)-2-oxoacetyl]phenyl]butanamide;2-methylguanidine;hydrochloride (PubChem CID 158015463) has the molecular formula C67H86Cl2N12O11 and a molecular weight of 1306.40 g/mol. Its IUPAC name is N-[3-[2-amino-4-(1-ethyl-5-propanoylpyrrol-3-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]butanamide;1-(3-aminophenyl)-2-(1-ethyl-5-propanoylpyrrol-3-yl)ethane-1,2-dione;butanoyl chloride;N-[3-[2-(1-ethyl-5-propanoylpyrrol-3-yl)-2-oxoacetyl]phenyl]butanamide;2-methylguanidine;hydrochloride.

Molecular Properties

Compound NameN-[3-[2-amino-4-(1-ethyl-5-propanoylpyrrol-3-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]butanamide;1-(3-aminophenyl)-2-(1-ethyl-5-propanoylpyrrol-3-yl)ethane-1,2-dione;butanoyl chloride;N-[3-[2-(1-ethyl-5-propanoylpyrrol-3-yl)-2-oxoacetyl]phenyl]butanamide;2-methylguanidine;hydrochloride
PubChem CID158015463
Molecular FormulaC67H86Cl2N12O11
Molecular Weight1306.40 g/mol
Exact Mass1304.59
IUPAC NameN-[3-[2-amino-4-(1-ethyl-5-propanoylpyrrol-3-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]butanamide;1-(3-aminophenyl)-2-(1-ethyl-5-propanoylpyrrol-3-yl)ethane-1,2-dione;butanoyl chloride;N-[3-[2-(1-ethyl-5-propanoylpyrrol-3-yl)-2-oxoacetyl]phenyl]butanamide;2-methylguanidine;hydrochloride
SMILESCCC(=O)c1cc(C(=O)C(=O)c2cccc(N)c2)cn1CC.CCCC(=O)Cl.CCCC(=O)Nc1cccc(C(=O)C(=O)c2cc(C(=O)CC)n(CC)c2)c1.CCCC(=O)Nc1cccc(C2(c3cc(C(=O)CC)n(CC)c3)N=C(N)N(C)C2=O)c1.CN=C(N)N.Cl
InChIInChI=1S/C23H29N5O3.C21H24N2O4.C17H18N2O3.C4H7ClO.C2H7N3.ClH/c1-5-9-20(30)25-17-11-8-10-15(12-17)23(21(31)27(4)22(24)26-23)16-13-18(19(29)6-2)28(7-3)14-16;1-4-8-19(25)22-16-10-7-9-14(11-16)20(26)21(27)15-12-17(18(24)5-2)23(6-3)13-15;1-3-15(20)14-9-12(10-19(14)4-2)17(22)16(21)11-6-5-7-13(18)8-11;1-2-3-4(5)6;1-5-2(3)4;/h8,10-14H,5-7,9H2,1-4H3,(H2,24,26)(H,25,30);7,9-13H,4-6,8H2,1-3H3,(H,22,25);5-10H,3-4,18H2,1-2H3;2-3H2,1H3;1H3,(H4,3,4,5);1H
InChIKeyXVWRVSIXAAIREG-UHFFFAOYSA-N
XLogP10.39
TPSA358.66 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001306.40
LogP ≤ 510.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[3-[2-amino-4-(1-ethyl-5-propanoylpyrrol-3-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]butanamide;1-(3-aminophenyl)-2-(1-ethyl-5-propanoylpyrrol-3-yl)ethane-1,2-dione;butanoyl chloride;N-[3-[2-(1-ethyl-5-propanoylpyrrol-3-yl)-2-oxoacetyl]phenyl]butanamide;2-methylguanidine;hydrochloride with MolForge

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Related Compounds

N-[3-[2-amino-4-(1-ethyl-5-propanoylpyrrol-3-yl)-5-oxo-1H-imidazol-4-yl]phenyl]butanamide
CID 71220588
N-[3-[2-amino-4-(1-ethyl-2-propanoyl-2,3-dihydropyrrol-4-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]butanamide
CID 67570248
methyl 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
CID 59772738
N-[3-[(4R)-2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl]phenyl]furan-2-carboxamide
CID 137348435
2-amino-5-(3,5-difluorophenyl)-5-(3,5-dimethylphenyl)-3-methylimidazol-4-one;1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)ethane-1,2-dione;methane;2-methylguanidine;hydrochloride
CID 158883416
N-[3-[2-amino-4-[4-(difluoromethoxy)phenyl]-1-ethyl-5-oxoimidazol-4-yl]phenyl]propanamide
CID 68792712
2-amino-5-[3-(aminomethyl)phenyl]-5-(3-bromophenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid
CID 174572032
4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid
CID 68705282
methyl 4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
CID 15949371
4-[2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]-1-ethylpyrrole-2-carbaldehyde
CID 143389318
3-(butanoylamino)benzoate
CID 5092431
methane;methyl 4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;sulfane
CID 159863644

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-4-(1-ethyl-5-propanoylpyrrol-3-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]butanamide;1-(3-aminophenyl)-2-(1-ethyl-5-propanoylpyrrol-3-yl)ethane-1,2-dione;butanoyl chloride;N-[3-[2-(1-ethyl-5-propanoylpyrrol-3-yl)-2-oxoacetyl]phenyl]butanamide;2-methylguanidine;hydrochloride?
The IUPAC name of N-[3-[2-amino-4-(1-ethyl-5-propanoylpyrrol-3-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]butanamide;1-(3-aminophenyl)-2-(1-ethyl-5-propanoylpyrrol-3-yl)ethane-1,2-dione;butanoyl chloride;N-[3-[2-(1-ethyl-5-propanoylpyrrol-3-yl)-2-oxoacetyl]phenyl]butanamide;2-methylguanidine;hydrochloride (CID 158015463) is N-[3-[2-amino-4-(1-ethyl-5-propanoylpyrrol-3-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]butanamide;1-(3-aminophenyl)-2-(1-ethyl-5-propanoylpyrrol-3-yl)ethane-1,2-dione;butanoyl chloride;N-[3-[2-(1-ethyl-5-propanoylpyrrol-3-yl)-2-oxoacetyl]phenyl]butanamide;2-methylguanidine;hydrochloride.
What is the SMILES notation for N-[3-[2-amino-4-(1-ethyl-5-propanoylpyrrol-3-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]butanamide;1-(3-aminophenyl)-2-(1-ethyl-5-propanoylpyrrol-3-yl)ethane-1,2-dione;butanoyl chloride;N-[3-[2-(1-ethyl-5-propanoylpyrrol-3-yl)-2-oxoacetyl]phenyl]butanamide;2-methylguanidine;hydrochloride?
The canonical SMILES for N-[3-[2-amino-4-(1-ethyl-5-propanoylpyrrol-3-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]butanamide;1-(3-aminophenyl)-2-(1-ethyl-5-propanoylpyrrol-3-yl)ethane-1,2-dione;butanoyl chloride;N-[3-[2-(1-ethyl-5-propanoylpyrrol-3-yl)-2-oxoacetyl]phenyl]butanamide;2-methylguanidine;hydrochloride is CCC(=O)c1cc(C(=O)C(=O)c2cccc(N)c2)cn1CC.CCCC(=O)Cl.CCCC(=O)Nc1cccc(C(=O)C(=O)c2cc(C(=O)CC)n(CC)c2)c1.CCCC(=O)Nc1cccc(C2(c3cc(C(=O)CC)n(CC)c3)N=C(N)N(C)C2=O)c1.CN=C(N)N.Cl.
What is the InChIKey of N-[3-[2-amino-4-(1-ethyl-5-propanoylpyrrol-3-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]butanamide;1-(3-aminophenyl)-2-(1-ethyl-5-propanoylpyrrol-3-yl)ethane-1,2-dione;butanoyl chloride;N-[3-[2-(1-ethyl-5-propanoylpyrrol-3-yl)-2-oxoacetyl]phenyl]butanamide;2-methylguanidine;hydrochloride?
The InChIKey is XVWRVSIXAAIREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3.C21H24N2O4.C17H18N2O3.C4H7ClO.C2H7N3.ClH/c1-5-9-20(30)25-17-11-8-10-15(12-17)23(21(31)27(4)22(24)26-23)16-13-18(19(29)6-2)28(7-3)14-16;1-4-8-19(25)22-16-10-7-9-14(11-16)20(26)21(27)15-12-17(18(24)5-2)23(6-3)13-15;1-3-15(20)14-9-12(10-19(14)4-2)17(22)16(21)11-6-5-7-13(18)8-11;1-2-3-4(5)6;1-5-2(3)4;/h8,10-14H,5-7,9H2,1-4H3,(H2,24,26)(H,25,30);7,9-13H,4-6,8H2,1-3H3,(H,22,25);5-10H,3-4,18H2,1-2H3;2-3H2,1H3;1H3,(H4,3,4,5);1H.
What are the key properties of N-[3-[2-amino-4-(1-ethyl-5-propanoylpyrrol-3-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]butanamide;1-(3-aminophenyl)-2-(1-ethyl-5-propanoylpyrrol-3-yl)ethane-1,2-dione;butanoyl chloride;N-[3-[2-(1-ethyl-5-propanoylpyrrol-3-yl)-2-oxoacetyl]phenyl]butanamide;2-methylguanidine;hydrochloride?
N-[3-[2-amino-4-(1-ethyl-5-propanoylpyrrol-3-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]butanamide;1-(3-aminophenyl)-2-(1-ethyl-5-propanoylpyrrol-3-yl)ethane-1,2-dione;butanoyl chloride;N-[3-[2-(1-ethyl-5-propanoylpyrrol-3-yl)-2-oxoacetyl]phenyl]butanamide;2-methylguanidine;hydrochloride has a molecular weight of 1306.40 g/mol, XLogP of 10.39, 25 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-4-(1-ethyl-5-propanoylpyrrol-3-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]butanamide;1-(3-aminophenyl)-2-(1-ethyl-5-propanoylpyrrol-3-yl)ethane-1,2-dione;butanoyl chloride;N-[3-[2-(1-ethyl-5-propanoylpyrrol-3-yl)-2-oxoacetyl]phenyl]butanamide;2-methylguanidine;hydrochloride is sourced from PubChem (CID 158015463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).