4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide

C25H29ClN4O2 — CID 56505420

IUPAC4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide
SMILESCC(c1ccccc1Cl)N1CCN(C(=O)CCC(=O)N(CCC#N)c2ccccc2)CC1
InChIInChI=1S/C25H29ClN4O2/c1-20(22-10-5-6-11-23(22)26)28-16-18-29(19-17-28)24(31)12-13-25(32)30(15-7-14-27)21-8-3-2-4-9-21/h2-6,8-11,20H,7,12-13,15-19H2,1H3
InChIKeyBKMZCCPFOUSHPD-UHFFFAOYSA-N
MW452.99 g/mol
LogP4.27
Rot. Bonds8

About 4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide

4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide (PubChem CID 56505420) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide
PubChem CID56505420
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC Name4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide
SMILESCC(c1ccccc1Cl)N1CCN(C(=O)CCC(=O)N(CCC#N)c2ccccc2)CC1
InChIInChI=1S/C25H29ClN4O2/c1-20(22-10-5-6-11-23(22)26)28-16-18-29(19-17-28)24(31)12-13-25(32)30(15-7-14-27)21-8-3-2-4-9-21/h2-6,8-11,20H,7,12-13,15-19H2,1H3
InChIKeyBKMZCCPFOUSHPD-UHFFFAOYSA-N
XLogP4.27
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515812
N-(2-cyanoethyl)-4-[4-(diethylsulfamoyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56516478
N-(2-cyanoethyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56574935
N-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515046
N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide
CID 56513603
methyl 3-(2-chlorophenyl)-3-[[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]amino]propanoate
CID 56515615
N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide
CID 56577959
1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56505549
N-(2-cyanoethyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-oxo-N-phenylbutanamide
CID 56577984
N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butanamide
CID 56505180
4-[2-(4-chlorophenyl)morpholin-4-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide
CID 56577901
N-(2-cyanoethyl)-4-[4-(3-nitrophenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56504524

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide?
The IUPAC name of 4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide (CID 56505420) is 4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide.
What is the SMILES notation for 4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide?
The canonical SMILES for 4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide is CC(c1ccccc1Cl)N1CCN(C(=O)CCC(=O)N(CCC#N)c2ccccc2)CC1.
What is the InChIKey of 4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide?
The InChIKey is BKMZCCPFOUSHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c1-20(22-10-5-6-11-23(22)26)28-16-18-29(19-17-28)24(31)12-13-25(32)30(15-7-14-27)21-8-3-2-4-9-21/h2-6,8-11,20H,7,12-13,15-19H2,1H3.
What are the key properties of 4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide?
4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide has a molecular weight of 452.99 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide is sourced from PubChem (CID 56505420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).