N'-(2-cyanoethyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-N'-phenylbutanediamide

C25H24N4O3 — CID 56513706

IUPACN'-(2-cyanoethyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)Nc1ccc(Cn2ccccc2=O)cc1)c1ccccc1
InChIInChI=1S/C25H24N4O3/c26-16-6-18-29(22-7-2-1-3-8-22)25(32)15-14-23(30)27-21-12-10-20(11-13-21)19-28-17-5-4-9-24(28)31/h1-5,7-13,17H,6,14-15,18-19H2,(H,27,30)
InChIKeyLOJJBIXAQMFZJJ-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.56
Rot. Bonds9

About N'-(2-cyanoethyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-N'-phenylbutanediamide (PubChem CID 56513706) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-N'-phenylbutanediamide
PubChem CID56513706
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC NameN'-(2-cyanoethyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)Nc1ccc(Cn2ccccc2=O)cc1)c1ccccc1
InChIInChI=1S/C25H24N4O3/c26-16-6-18-29(22-7-2-1-3-8-22)25(32)15-14-23(30)27-21-12-10-20(11-13-21)19-28-17-5-4-9-24(28)31/h1-5,7-13,17H,6,14-15,18-19H2,(H,27,30)
InChIKeyLOJJBIXAQMFZJJ-UHFFFAOYSA-N
XLogP3.56
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516047
N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide
CID 56515980
N'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide
CID 56506377
N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide
CID 56514981
N-(2-benzylpyrazol-3-yl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56553640
N'-(2-cyanoethyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-phenylbutanediamide
CID 56577084
N'-(2-cyanoethyl)-N-[1-(2-methoxyethyl)indol-5-yl]-N'-phenylbutanediamide
CID 56505725
N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide
CID 56516214
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56515823
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872
N'-(2-cyanoethyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-N'-phenylbutanediamide
CID 56515080
N-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505151

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-N'-phenylbutanediamide (CID 56513706) is N'-(2-cyanoethyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-N'-phenylbutanediamide is N#CCCN(C(=O)CCC(=O)Nc1ccc(Cn2ccccc2=O)cc1)c1ccccc1.
What is the InChIKey of N'-(2-cyanoethyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-N'-phenylbutanediamide?
The InChIKey is LOJJBIXAQMFZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c26-16-6-18-29(22-7-2-1-3-8-22)25(32)15-14-23(30)27-21-12-10-20(11-13-21)19-28-17-5-4-9-24(28)31/h1-5,7-13,17H,6,14-15,18-19H2,(H,27,30).
What are the key properties of N'-(2-cyanoethyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-N'-phenylbutanediamide has a molecular weight of 428.49 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-N'-phenylbutanediamide is sourced from PubChem (CID 56513706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).