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

C30H25N3O3 — CID 46056715

IUPACN-benzyl-4-cyano-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]benzamide
SMILESCOc1ccc(NC(=O)Cc2cccc(N(Cc3ccccc3)C(=O)c3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C30H25N3O3/c1-36-28-16-14-26(15-17-28)32-29(34)19-24-8-5-9-27(18-24)33(21-23-6-3-2-4-7-23)30(35)25-12-10-22(20-31)11-13-25/h2-18H,19,21H2,1H3,(H,32,34)
InChIKeyUSFLXMPEKQQRKQ-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.60
Rot. Bonds8

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

N-benzyl-4-cyano-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]benzamide (PubChem CID 46056715) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-benzyl-4-cyano-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-cyano-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]benzamide
PubChem CID46056715
Molecular FormulaC30H25N3O3
Molecular Weight475.55 g/mol
Exact Mass475.19
IUPAC NameN-benzyl-4-cyano-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]benzamide
SMILESCOc1ccc(NC(=O)Cc2cccc(N(Cc3ccccc3)C(=O)c3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C30H25N3O3/c1-36-28-16-14-26(15-17-28)32-29(34)19-24-8-5-9-27(18-24)33(21-23-6-3-2-4-7-23)30(35)25-12-10-22(20-31)11-13-25/h2-18H,19,21H2,1H3,(H,32,34)
InChIKeyUSFLXMPEKQQRKQ-UHFFFAOYSA-N
XLogP5.60
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-cyano-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 46056722
N-benzyl-N-[4-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-4-methylbenzamide
CID 46045788
N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-2-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 46057086
(E)-N-benzyl-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 46056572
4-cyano-N-[(4-fluorophenyl)methyl]-N-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]benzamide
CID 42859549
4-chloro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46056889
1-N,3-N-dibenzyl-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 10144171
2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
CID 55986734
N-(4-cyanophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761634
N-benzyl-N-[4-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]propanamide
CID 46045773
N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 42859460
3-fluoro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42859475

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-cyano-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]benzamide?
The IUPAC name of N-benzyl-4-cyano-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]benzamide (CID 46056715) is N-benzyl-4-cyano-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]benzamide.
What is the SMILES notation for N-benzyl-4-cyano-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]benzamide?
The canonical SMILES for N-benzyl-4-cyano-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]benzamide is COc1ccc(NC(=O)Cc2cccc(N(Cc3ccccc3)C(=O)c3ccc(C#N)cc3)c2)cc1.
What is the InChIKey of N-benzyl-4-cyano-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]benzamide?
The InChIKey is USFLXMPEKQQRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3/c1-36-28-16-14-26(15-17-28)32-29(34)19-24-8-5-9-27(18-24)33(21-23-6-3-2-4-7-23)30(35)25-12-10-22(20-31)11-13-25/h2-18H,19,21H2,1H3,(H,32,34).
What are the key properties of N-benzyl-4-cyano-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]benzamide?
N-benzyl-4-cyano-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]benzamide has a molecular weight of 475.55 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-cyano-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]benzamide is sourced from PubChem (CID 46056715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).