N-(2-cyanoethyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide

C24H28N4O3 — CID 56574935

IUPACN-(2-cyanoethyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
SMILESCOc1cccc(N2CCN(C(=O)CCC(=O)N(CCC#N)c3ccccc3)CC2)c1
InChIInChI=1S/C24H28N4O3/c1-31-22-10-5-9-21(19-22)26-15-17-27(18-16-26)23(29)11-12-24(30)28(14-6-13-25)20-7-3-2-4-8-20/h2-5,7-10,19H,6,11-12,14-18H2,1H3
InChIKeyYKGKFRCJRUJPQK-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.07
Rot. Bonds8

About N-(2-cyanoethyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide

N-(2-cyanoethyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide (PubChem CID 56574935) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
PubChem CID56574935
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC NameN-(2-cyanoethyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
SMILESCOc1cccc(N2CCN(C(=O)CCC(=O)N(CCC#N)c3ccccc3)CC2)c1
InChIInChI=1S/C24H28N4O3/c1-31-22-10-5-9-21(19-22)26-15-17-27(18-16-26)23(29)11-12-24(30)28(14-6-13-25)20-7-3-2-4-8-20/h2-5,7-10,19H,6,11-12,14-18H2,1H3
InChIKeyYKGKFRCJRUJPQK-UHFFFAOYSA-N
XLogP3.07
TPSA76.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-4-[4-(3-nitrophenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56504524
N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide
CID 56513603
N-(2-cyanoethyl)-4-[4-(diethylsulfamoyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56516478
N-(2-cyanoethyl)-4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515812
N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butanamide
CID 56505180
N-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515046
N'-(2-cyanoethyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-N'-phenylbutanediamide
CID 56504511
N-(3-methoxyphenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 113128930
N-(2-cyanoethyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-oxo-N-phenylbutanamide
CID 56577984
1-(2,5-dimethylphenyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9372365
tert-butyl N-[1-[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]piperidin-4-yl]carbamate
CID 56513571
N'-(2-cyanoethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N'-phenylbutanediamide
CID 56540043

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide?
The IUPAC name of N-(2-cyanoethyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide (CID 56574935) is N-(2-cyanoethyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide?
The canonical SMILES for N-(2-cyanoethyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide is COc1cccc(N2CCN(C(=O)CCC(=O)N(CCC#N)c3ccccc3)CC2)c1.
What is the InChIKey of N-(2-cyanoethyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide?
The InChIKey is YKGKFRCJRUJPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-31-22-10-5-9-21(19-22)26-15-17-27(18-16-26)23(29)11-12-24(30)28(14-6-13-25)20-7-3-2-4-8-20/h2-5,7-10,19H,6,11-12,14-18H2,1H3.
What are the key properties of N-(2-cyanoethyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide?
N-(2-cyanoethyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide has a molecular weight of 420.51 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide is sourced from PubChem (CID 56574935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).