N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide

C25H29N5O3 — CID 56513603

IUPACN'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NCC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C25H29N5O3/c26-14-7-15-30(22-10-5-2-6-11-22)24(32)13-12-23(31)27-20-25(33)29-18-16-28(17-19-29)21-8-3-1-4-9-21/h1-6,8-11H,7,12-13,15-20H2,(H,27,31)
InChIKeyBSILWIXBTNQYAU-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.18
Rot. Bonds9

About N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide (PubChem CID 56513603) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide
PubChem CID56513603
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC NameN'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NCC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C25H29N5O3/c26-14-7-15-30(22-10-5-2-6-11-22)24(32)13-12-23(31)27-20-25(33)29-18-16-28(17-19-29)21-8-3-1-4-9-21/h1-6,8-11H,7,12-13,15-20H2,(H,27,31)
InChIKeyBSILWIXBTNQYAU-UHFFFAOYSA-N
XLogP2.18
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56574935
N-(2-cyanoethyl)-4-[4-(3-nitrophenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56504524
N'-(2-cyanoethyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-N'-phenylbutanediamide
CID 56504511
N-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515046
N-(2-cyanoethyl)-4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515812
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenylpropanamide
CID 110371175
4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pentanamide
CID 51097137
N-(2-cyanoethyl)-4-[4-(diethylsulfamoyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56516478
N'-(2-cyanoethyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-N'-phenylbutanediamide
CID 56577805
4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide
CID 56505420
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56512779
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N',N'-dipropylpentanediamide
CID 56538874

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide (CID 56513603) is N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide is N#CCCN(C(=O)CCC(=O)NCC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide?
The InChIKey is BSILWIXBTNQYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c26-14-7-15-30(22-10-5-2-6-11-22)24(32)13-12-23(31)27-20-25(33)29-18-16-28(17-19-29)21-8-3-1-4-9-21/h1-6,8-11H,7,12-13,15-20H2,(H,27,31).
What are the key properties of N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide has a molecular weight of 447.54 g/mol, XLogP of 2.18, 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-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide is sourced from PubChem (CID 56513603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).