N-benzyl-4-cyano-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide

C30H25N3O2 — CID 46056722

IUPACN-benzyl-4-cyano-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
SMILESCc1cccc(NC(=O)Cc2cccc(N(Cc3ccccc3)C(=O)c3ccc(C#N)cc3)c2)c1
InChIInChI=1S/C30H25N3O2/c1-22-7-5-11-27(17-22)32-29(34)19-25-10-6-12-28(18-25)33(21-24-8-3-2-4-9-24)30(35)26-15-13-23(20-31)14-16-26/h2-18H,19,21H2,1H3,(H,32,34)
InChIKeyVLKWCEUMVANCFL-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.89
Rot. Bonds7

About N-benzyl-4-cyano-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide

N-benzyl-4-cyano-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide (PubChem CID 46056722) has the molecular formula C30H25N3O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-benzyl-4-cyano-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-cyano-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
PubChem CID46056722
Molecular FormulaC30H25N3O2
Molecular Weight459.55 g/mol
Exact Mass459.19
IUPAC NameN-benzyl-4-cyano-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
SMILESCc1cccc(NC(=O)Cc2cccc(N(Cc3ccccc3)C(=O)c3ccc(C#N)cc3)c2)c1
InChIInChI=1S/C30H25N3O2/c1-22-7-5-11-27(17-22)32-29(34)19-25-10-6-12-28(18-25)33(21-24-8-3-2-4-9-24)30(35)26-15-13-23(20-31)14-16-26/h2-18H,19,21H2,1H3,(H,32,34)
InChIKeyVLKWCEUMVANCFL-UHFFFAOYSA-N
XLogP5.89
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-cyano-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]benzamide
CID 46056715
N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 42859460
N-benzyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 46046062
4-chloro-N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 46056893
(E)-N-benzyl-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 46056577
4-cyano-N-[(4-fluorophenyl)methyl]-N-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]benzamide
CID 42859549
N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-4-nitrobenzamide
CID 42859630
2-[(4-cyanophenyl)methyl-methylamino]-N-(3-methylphenyl)acetamide
CID 86931145
N-benzyl-4-methyl-N-[3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]benzamide
CID 93333842
N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]cyclopentanecarboxamide
CID 42859607
2-(3-methylphenyl)-N-phenylacetamide
CID 6470005
2-cyano-N-[3-[[2-(3-methylphenyl)acetyl]amino]phenyl]acetamide
CID 108922788

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-cyano-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide?
The IUPAC name of N-benzyl-4-cyano-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide (CID 46056722) is N-benzyl-4-cyano-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide.
What is the SMILES notation for N-benzyl-4-cyano-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide?
The canonical SMILES for N-benzyl-4-cyano-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide is Cc1cccc(NC(=O)Cc2cccc(N(Cc3ccccc3)C(=O)c3ccc(C#N)cc3)c2)c1.
What is the InChIKey of N-benzyl-4-cyano-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide?
The InChIKey is VLKWCEUMVANCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O2/c1-22-7-5-11-27(17-22)32-29(34)19-25-10-6-12-28(18-25)33(21-24-8-3-2-4-9-24)30(35)26-15-13-23(20-31)14-16-26/h2-18H,19,21H2,1H3,(H,32,34).
What are the key properties of N-benzyl-4-cyano-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide?
N-benzyl-4-cyano-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide has a molecular weight of 459.55 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-cyano-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide is sourced from PubChem (CID 46056722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).