N-[3-[[2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)acetyl]-prop-1-ynoxyamino]-4-methoxyphenyl]octadecanamide

C40H56N4O6 — CID 91376312

IUPACN-[3-[[2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)acetyl]-prop-1-ynoxyamino]-4-methoxyphenyl]octadecanamide
SMILESCC#CON(C(=O)Cn1c(O)cn(Cc2ccccc2)c1=O)c1cc(NC(=O)CCCCCCCCCCCCCCCCC)ccc1OC
InChIInChI=1S/C40H56N4O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-37(45)41-34-26-27-36(49-3)35(29-34)44(50-28-5-2)39(47)32-43-38(46)31-42(40(43)48)30-33-23-20-19-21-24-33/h19-21,23-24,26-27,29,31,46H,4,6-18,22,25,30,32H2,1-3H3,(H,41,45)
InChIKeyTYHVPFPVBCYKNO-UHFFFAOYSA-N
MW688.91 g/mol
LogP8.56
Rot. Bonds24

About N-[3-[[2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)acetyl]-prop-1-ynoxyamino]-4-methoxyphenyl]octadecanamide

N-[3-[[2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)acetyl]-prop-1-ynoxyamino]-4-methoxyphenyl]octadecanamide (PubChem CID 91376312) has the molecular formula C40H56N4O6 and a molecular weight of 688.91 g/mol. Its IUPAC name is N-[3-[[2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)acetyl]-prop-1-ynoxyamino]-4-methoxyphenyl]octadecanamide.

Molecular Properties

Compound NameN-[3-[[2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)acetyl]-prop-1-ynoxyamino]-4-methoxyphenyl]octadecanamide
PubChem CID91376312
Molecular FormulaC40H56N4O6
Molecular Weight688.91 g/mol
Exact Mass688.42
IUPAC NameN-[3-[[2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)acetyl]-prop-1-ynoxyamino]-4-methoxyphenyl]octadecanamide
SMILESCC#CON(C(=O)Cn1c(O)cn(Cc2ccccc2)c1=O)c1cc(NC(=O)CCCCCCCCCCCCCCCCC)ccc1OC
InChIInChI=1S/C40H56N4O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-37(45)41-34-26-27-36(49-3)35(29-34)44(50-28-5-2)39(47)32-43-38(46)31-42(40(43)48)30-33-23-20-19-21-24-33/h19-21,23-24,26-27,29,31,46H,4,6-18,22,25,30,32H2,1-3H3,(H,41,45)
InChIKeyTYHVPFPVBCYKNO-UHFFFAOYSA-N
XLogP8.56
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.91
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-[[2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)acetyl]-prop-1-ynoxyamino]-4-methoxyphenyl]octadecanamide with MolForge

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Related Compounds

N-(3-benzyl-4-methoxyphenyl)pentanamide
CID 18128166
4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-5-methoxy-2-methylbenzoic acid
CID 57322643
4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-3-methoxybenzoic acid
CID 14626839
N-(3-amino-4-methoxyphenyl)octanamide
CID 43599945
N-(3-amino-4-methoxyphenyl)octadecanamide
CID 11361725
5-(heptanoylamino)-2-methoxybenzenesulfonyl chloride
CID 114752088
N-[3-[benzyl(butyl)amino]-4-methoxyphenyl]acetamide
CID 21396739
N-(3-chloro-4-methoxyphenyl)-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 18292823
4-amino-N-(3-benzyl-4-methoxyphenyl)butanamide
CID 119274895
N-(3-ethylphenyl)decanamide
CID 4053743
N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]hexadecanamide
CID 100954934
N-[3-methoxy-4-(pentanoylamino)phenyl]hexanamide
CID 5120447

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)acetyl]-prop-1-ynoxyamino]-4-methoxyphenyl]octadecanamide?
The IUPAC name of N-[3-[[2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)acetyl]-prop-1-ynoxyamino]-4-methoxyphenyl]octadecanamide (CID 91376312) is N-[3-[[2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)acetyl]-prop-1-ynoxyamino]-4-methoxyphenyl]octadecanamide.
What is the SMILES notation for N-[3-[[2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)acetyl]-prop-1-ynoxyamino]-4-methoxyphenyl]octadecanamide?
The canonical SMILES for N-[3-[[2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)acetyl]-prop-1-ynoxyamino]-4-methoxyphenyl]octadecanamide is CC#CON(C(=O)Cn1c(O)cn(Cc2ccccc2)c1=O)c1cc(NC(=O)CCCCCCCCCCCCCCCCC)ccc1OC.
What is the InChIKey of N-[3-[[2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)acetyl]-prop-1-ynoxyamino]-4-methoxyphenyl]octadecanamide?
The InChIKey is TYHVPFPVBCYKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N4O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-37(45)41-34-26-27-36(49-3)35(29-34)44(50-28-5-2)39(47)32-43-38(46)31-42(40(43)48)30-33-23-20-19-21-24-33/h19-21,23-24,26-27,29,31,46H,4,6-18,22,25,30,32H2,1-3H3,(H,41,45).
What are the key properties of N-[3-[[2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)acetyl]-prop-1-ynoxyamino]-4-methoxyphenyl]octadecanamide?
N-[3-[[2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)acetyl]-prop-1-ynoxyamino]-4-methoxyphenyl]octadecanamide has a molecular weight of 688.91 g/mol, XLogP of 8.56, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)acetyl]-prop-1-ynoxyamino]-4-methoxyphenyl]octadecanamide is sourced from PubChem (CID 91376312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).