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

C23H25N5O4 — CID 56504524

IUPACN-(2-cyanoethyl)-4-[4-(3-nitrophenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
SMILESN#CCCN(C(=O)CCC(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1)c1ccccc1
InChIInChI=1S/C23H25N5O4/c24-12-5-13-27(19-6-2-1-3-7-19)23(30)11-10-22(29)26-16-14-25(15-17-26)20-8-4-9-21(18-20)28(31)32/h1-4,6-9,18H,5,10-11,13-17H2
InChIKeyJBPWUJBDSOHYHO-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.97
Rot. Bonds8

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

N-(2-cyanoethyl)-4-[4-(3-nitrophenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide (PubChem CID 56504524) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-[4-(3-nitrophenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-[4-(3-nitrophenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
PubChem CID56504524
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC NameN-(2-cyanoethyl)-4-[4-(3-nitrophenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
SMILESN#CCCN(C(=O)CCC(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1)c1ccccc1
InChIInChI=1S/C23H25N5O4/c24-12-5-13-27(19-6-2-1-3-7-19)23(30)11-10-22(29)26-16-14-25(15-17-26)20-8-4-9-21(18-20)28(31)32/h1-4,6-9,18H,5,10-11,13-17H2
InChIKeyJBPWUJBDSOHYHO-UHFFFAOYSA-N
XLogP2.97
TPSA110.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide
CID 56513603
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-(diethylsulfamoyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56516478
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate
CID 2351836
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
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride
CID 119858319
2-[4-(3-nitrophenyl)piperazin-1-yl]acetonitrile
CID 22330152
N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide
CID 56577959

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-[4-(3-nitrophenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide?
The IUPAC name of N-(2-cyanoethyl)-4-[4-(3-nitrophenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide (CID 56504524) is N-(2-cyanoethyl)-4-[4-(3-nitrophenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-[4-(3-nitrophenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide?
The canonical SMILES for N-(2-cyanoethyl)-4-[4-(3-nitrophenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide is N#CCCN(C(=O)CCC(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1)c1ccccc1.
What is the InChIKey of N-(2-cyanoethyl)-4-[4-(3-nitrophenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide?
The InChIKey is JBPWUJBDSOHYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c24-12-5-13-27(19-6-2-1-3-7-19)23(30)11-10-22(29)26-16-14-25(15-17-26)20-8-4-9-21(18-20)28(31)32/h1-4,6-9,18H,5,10-11,13-17H2.
What are the key properties of N-(2-cyanoethyl)-4-[4-(3-nitrophenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide?
N-(2-cyanoethyl)-4-[4-(3-nitrophenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide has a molecular weight of 435.48 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-[4-(3-nitrophenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide is sourced from PubChem (CID 56504524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).