2-[4-[3-[4-cyano-2-methyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]-2-methoxyphenyl]benzamide

C30H31N5O2 — CID 118542075

IUPAC2-[4-[3-[4-cyano-2-methyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]-2-methoxyphenyl]benzamide
SMILESCOc1cc(CCCN(Cc2cncn2C)c2ccc(C#N)cc2C)ccc1-c1ccccc1C(N)=O
InChIInChI=1S/C30H31N5O2/c1-21-15-23(17-31)11-13-28(21)35(19-24-18-33-20-34(24)2)14-6-7-22-10-12-26(29(16-22)37-3)25-8-4-5-9-27(25)30(32)36/h4-5,8-13,15-16,18,20H,6-7,14,19H2,1-3H3,(H2,32,36)
InChIKeyNKOQTOYABGPDSK-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.01
Rot. Bonds10

About 2-[4-[3-[4-cyano-2-methyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]-2-methoxyphenyl]benzamide

2-[4-[3-[4-cyano-2-methyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]-2-methoxyphenyl]benzamide (PubChem CID 118542075) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-[4-[3-[4-cyano-2-methyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]-2-methoxyphenyl]benzamide.

Molecular Properties

Compound Name2-[4-[3-[4-cyano-2-methyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]-2-methoxyphenyl]benzamide
PubChem CID118542075
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name2-[4-[3-[4-cyano-2-methyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]-2-methoxyphenyl]benzamide
SMILESCOc1cc(CCCN(Cc2cncn2C)c2ccc(C#N)cc2C)ccc1-c1ccccc1C(N)=O
InChIInChI=1S/C30H31N5O2/c1-21-15-23(17-31)11-13-28(21)35(19-24-18-33-20-34(24)2)14-6-7-22-10-12-26(29(16-22)37-3)25-8-4-5-9-27(25)30(32)36/h4-5,8-13,15-16,18,20H,6-7,14,19H2,1-3H3,(H2,32,36)
InChIKeyNKOQTOYABGPDSK-UHFFFAOYSA-N
XLogP5.01
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-[4-cyano-2-methyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]-2-methoxyphenyl]benzamide with MolForge

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Related Compounds

2-[4-[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide
CID 118542065
2-[4-[3-[4-cyano-3,5-dimethyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide
CID 144967320
4-[3-(4-bromo-3-methoxyphenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-2,6-dimethylbenzonitrile
CID 118548108
4-[3-(4-bromophenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-3-fluorobenzonitrile
CID 118548106
3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide
CID 38713614
5-(3-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 3828786
ethyl 2-(4-cyano-N-ethyl-2-methylanilino)acetate
CID 55031101
5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid
CID 107515777
2-(cyanomethyl)-5-(2-methoxyphenyl)pyridine-4-carboxamide
CID 155353624
N-[2-(N-acetyl-3-cyanoanilino)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 113064241
4-[bis(2-methoxyethyl)amino]-3-methylbenzonitrile
CID 61418646
N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]cyclohexanecarboxamide
CID 69234282

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-cyano-2-methyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]-2-methoxyphenyl]benzamide?
The IUPAC name of 2-[4-[3-[4-cyano-2-methyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]-2-methoxyphenyl]benzamide (CID 118542075) is 2-[4-[3-[4-cyano-2-methyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]-2-methoxyphenyl]benzamide.
What is the SMILES notation for 2-[4-[3-[4-cyano-2-methyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]-2-methoxyphenyl]benzamide?
The canonical SMILES for 2-[4-[3-[4-cyano-2-methyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]-2-methoxyphenyl]benzamide is COc1cc(CCCN(Cc2cncn2C)c2ccc(C#N)cc2C)ccc1-c1ccccc1C(N)=O.
What is the InChIKey of 2-[4-[3-[4-cyano-2-methyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]-2-methoxyphenyl]benzamide?
The InChIKey is NKOQTOYABGPDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-21-15-23(17-31)11-13-28(21)35(19-24-18-33-20-34(24)2)14-6-7-22-10-12-26(29(16-22)37-3)25-8-4-5-9-27(25)30(32)36/h4-5,8-13,15-16,18,20H,6-7,14,19H2,1-3H3,(H2,32,36).
What are the key properties of 2-[4-[3-[4-cyano-2-methyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]-2-methoxyphenyl]benzamide?
2-[4-[3-[4-cyano-2-methyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]-2-methoxyphenyl]benzamide has a molecular weight of 493.61 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-cyano-2-methyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]-2-methoxyphenyl]benzamide is sourced from PubChem (CID 118542075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).