N-[cyano(phenyl)methyl]-N-[2-[[cyano(phenyl)methyl]-(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide

C34H30N4O4 — CID 51351092

IUPACN-[cyano(phenyl)methyl]-N-[2-[[cyano(phenyl)methyl]-(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(CCN(C(=O)c2ccc(OC)cc2)C(C#N)c2ccccc2)C(C#N)c2ccccc2)cc1
InChIInChI=1S/C34H30N4O4/c1-41-29-17-13-27(14-18-29)33(39)37(31(23-35)25-9-5-3-6-10-25)21-22-38(32(24-36)26-11-7-4-8-12-26)34(40)28-15-19-30(42-2)20-16-28/h3-20,31-32H,21-22H2,1-2H3
InChIKeyAZISLENZJCXURQ-UHFFFAOYSA-N
MW558.64 g/mol
LogP5.82
Rot. Bonds11

About N-[cyano(phenyl)methyl]-N-[2-[[cyano(phenyl)methyl]-(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide

N-[cyano(phenyl)methyl]-N-[2-[[cyano(phenyl)methyl]-(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide (PubChem CID 51351092) has the molecular formula C34H30N4O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is N-[cyano(phenyl)methyl]-N-[2-[[cyano(phenyl)methyl]-(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[cyano(phenyl)methyl]-N-[2-[[cyano(phenyl)methyl]-(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
PubChem CID51351092
Molecular FormulaC34H30N4O4
Molecular Weight558.64 g/mol
Exact Mass558.23
IUPAC NameN-[cyano(phenyl)methyl]-N-[2-[[cyano(phenyl)methyl]-(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(CCN(C(=O)c2ccc(OC)cc2)C(C#N)c2ccccc2)C(C#N)c2ccccc2)cc1
InChIInChI=1S/C34H30N4O4/c1-41-29-17-13-27(14-18-29)33(39)37(31(23-35)25-9-5-3-6-10-25)21-22-38(32(24-36)26-11-7-4-8-12-26)34(40)28-15-19-30(42-2)20-16-28/h3-20,31-32H,21-22H2,1-2H3
InChIKeyAZISLENZJCXURQ-UHFFFAOYSA-N
XLogP5.82
TPSA106.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methoxybenzoyl)-methylamino]-2-phenylacetic acid
CID 14644560
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
3-chloro-N-[cyano(phenyl)methyl]-N-(4-methoxyphenyl)propanamide
CID 3504640
2-(N-hydroxyanilino)-2-(4-methoxyphenyl)acetonitrile
CID 101024506
4-methoxy-N-phenyl-N-[(1S)-1-phenylethyl]benzamide
CID 162689980
ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
methyl 2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]-2-phenylacetate
CID 58997996
4-methoxy-N-[(1R)-1-phenylbut-3-enyl]-N-[(1S)-1-phenylethyl]benzamide
CID 101155758
2-cyano-N-(4-methoxyphenyl)-N-methyl-2-phenylacetamide
CID 62879005
2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
CID 122221336
5-(4-methoxyphenyl)-5-oxo-2,3-diphenylpentanoic acid
CID 11111556
N-[cyano(phenyl)methyl]-2-fluoro-N-methylbenzamide
CID 82123298

Frequently Asked Questions

What is the IUPAC name of N-[cyano(phenyl)methyl]-N-[2-[[cyano(phenyl)methyl]-(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[cyano(phenyl)methyl]-N-[2-[[cyano(phenyl)methyl]-(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide (CID 51351092) is N-[cyano(phenyl)methyl]-N-[2-[[cyano(phenyl)methyl]-(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[cyano(phenyl)methyl]-N-[2-[[cyano(phenyl)methyl]-(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[cyano(phenyl)methyl]-N-[2-[[cyano(phenyl)methyl]-(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)N(CCN(C(=O)c2ccc(OC)cc2)C(C#N)c2ccccc2)C(C#N)c2ccccc2)cc1.
What is the InChIKey of N-[cyano(phenyl)methyl]-N-[2-[[cyano(phenyl)methyl]-(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide?
The InChIKey is AZISLENZJCXURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O4/c1-41-29-17-13-27(14-18-29)33(39)37(31(23-35)25-9-5-3-6-10-25)21-22-38(32(24-36)26-11-7-4-8-12-26)34(40)28-15-19-30(42-2)20-16-28/h3-20,31-32H,21-22H2,1-2H3.
What are the key properties of N-[cyano(phenyl)methyl]-N-[2-[[cyano(phenyl)methyl]-(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide?
N-[cyano(phenyl)methyl]-N-[2-[[cyano(phenyl)methyl]-(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide has a molecular weight of 558.64 g/mol, XLogP of 5.82, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano(phenyl)methyl]-N-[2-[[cyano(phenyl)methyl]-(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 51351092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).