N-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]butanamide

C28H31N3O2 — CID 19012299

IUPACN-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]butanamide
SMILESCCCCc1ccc(CNC(=O)CCC)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C28H31N3O2/c1-3-5-10-25-17-16-24(19-30-27(32)8-4-2)28(33)31(25)20-21-12-14-22(15-13-21)26-11-7-6-9-23(26)18-29/h6-7,9,11-17H,3-5,8,10,19-20H2,1-2H3,(H,30,32)
InChIKeyTYSZYFDYFHSVNY-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.19
Rot. Bonds10

About N-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]butanamide

N-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]butanamide (PubChem CID 19012299) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]butanamide
PubChem CID19012299
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC NameN-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]butanamide
SMILESCCCCc1ccc(CNC(=O)CCC)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C28H31N3O2/c1-3-5-10-25-17-16-24(19-30-27(32)8-4-2)28(33)31(25)20-21-12-14-22(15-13-21)26-11-7-6-9-23(26)18-29/h6-7,9,11-17H,3-5,8,10,19-20H2,1-2H3,(H,30,32)
InChIKeyTYSZYFDYFHSVNY-UHFFFAOYSA-N
XLogP5.19
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]butanamide with MolForge

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Related Compounds

1-butyl-3-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]-1-methylurea
CID 67828196
2-[4-[[6-butyl-3-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]benzonitrile
CID 19012411
6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-N,N-dimethyl-2-oxopyridine-3-carboxamide
CID 19012366
2-[4-[(6-butyl-2-oxo-3-piperidin-1-yl-1-pyridinyl)methyl]phenyl]benzonitrile
CID 19012386
2-[4-[[3-(aminomethyl)-6-butyl-2-oxo-1-pyridinyl]methyl]phenyl]benzoic acid
CID 59830904
2-[6-butyl-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-pyridinyl]acetonitrile
CID 139612619
5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 19799551
N-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxopentanamide
CID 141078300
2-[4-[(2-ethyl-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile
CID 19012285
N-[2-[[4-(2-cyanophenyl)phenyl]methylamino]-2-hydroxyethyl]pentanamide
CID 175059823
2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile
CID 10348085
2-[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetic acid
CID 11743965

Frequently Asked Questions

What is the IUPAC name of N-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]butanamide?
The IUPAC name of N-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]butanamide (CID 19012299) is N-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]butanamide.
What is the SMILES notation for N-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]butanamide?
The canonical SMILES for N-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]butanamide is CCCCc1ccc(CNC(=O)CCC)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of N-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]butanamide?
The InChIKey is TYSZYFDYFHSVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-3-5-10-25-17-16-24(19-30-27(32)8-4-2)28(33)31(25)20-21-12-14-22(15-13-21)26-11-7-6-9-23(26)18-29/h6-7,9,11-17H,3-5,8,10,19-20H2,1-2H3,(H,30,32).
What are the key properties of N-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]butanamide?
N-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]butanamide has a molecular weight of 441.58 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]butanamide is sourced from PubChem (CID 19012299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).