N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide

C23H27N3O2 — CID 56516047

IUPACN-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
SMILESCCCCc1ccc(NC(=O)CCC(=O)N(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C23H27N3O2/c1-2-3-8-19-11-13-20(14-12-19)25-22(27)15-16-23(28)26(18-7-17-24)21-9-5-4-6-10-21/h4-6,9-14H,2-3,7-8,15-16,18H2,1H3,(H,25,27)
InChIKeyPPTCKOSOJYOWLN-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.69
Rot. Bonds10

About N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide

N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide (PubChem CID 56516047) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
PubChem CID56516047
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC NameN-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
SMILESCCCCc1ccc(NC(=O)CCC(=O)N(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C23H27N3O2/c1-2-3-8-19-11-13-20(14-12-19)25-22(27)15-16-23(28)26(18-7-17-24)21-9-5-4-6-10-21/h4-6,9-14H,2-3,7-8,15-16,18H2,1H3,(H,25,27)
InChIKeyPPTCKOSOJYOWLN-UHFFFAOYSA-N
XLogP4.69
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(2-cyanoethyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-N'-phenylbutanediamide
CID 56513706
N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide
CID 56514981
N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide
CID 56515980
N-(2-cyanoethyl)-N-phenyloctanamide
CID 43085178
N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide
CID 56516214
N'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide
CID 56506377
N'-(2-cyanoethyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-phenylbutanediamide
CID 56577084
N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944
N-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505151
N-[3-(benzenesulfonamido)-4-methylphenyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505302
N'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide
CID 56504639
N'-(2-cyanoethyl)-N'-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanediamide
CID 56516049

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The IUPAC name of N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide (CID 56516047) is N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide.
What is the SMILES notation for N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The canonical SMILES for N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide is CCCCc1ccc(NC(=O)CCC(=O)N(CCC#N)c2ccccc2)cc1.
What is the InChIKey of N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The InChIKey is PPTCKOSOJYOWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-2-3-8-19-11-13-20(14-12-19)25-22(27)15-16-23(28)26(18-7-17-24)21-9-5-4-6-10-21/h4-6,9-14H,2-3,7-8,15-16,18H2,1H3,(H,25,27).
What are the key properties of N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide has a molecular weight of 377.49 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide is sourced from PubChem (CID 56516047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).