N-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enamide

C21H21ClN4O — CID 52501912

IUPACN-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enamide
SMILESN#CC(=CN1CCN(c2cccc(Cl)c2)CC1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H21ClN4O/c22-19-7-4-8-20(13-19)26-11-9-25(10-12-26)16-18(14-23)21(27)24-15-17-5-2-1-3-6-17/h1-8,13,16H,9-12,15H2,(H,24,27)
InChIKeyKHYQDULJXCLCGZ-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.19
Rot. Bonds5

About N-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enamide

N-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enamide (PubChem CID 52501912) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is N-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound NameN-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enamide
PubChem CID52501912
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC NameN-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enamide
SMILESN#CC(=CN1CCN(c2cccc(Cl)c2)CC1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H21ClN4O/c22-19-7-4-8-20(13-19)26-11-9-25(10-12-26)16-18(14-23)21(27)24-15-17-5-2-1-3-6-17/h1-8,13,16H,9-12,15H2,(H,24,27)
InChIKeyKHYQDULJXCLCGZ-UHFFFAOYSA-N
XLogP3.19
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-benzyl-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-enamide
CID 98369519
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849414
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827506
(Z)-3-(4-acetylpiperazin-1-yl)-N-benzyl-2-cyanoprop-2-enamide
CID 108842155
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide
CID 108862783
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857237
(Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839559
(Z)-3-(4-acetylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839567
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816694
3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 7463179
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-morpholin-4-ylprop-2-enamide
CID 108839574
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815215

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enamide?
The IUPAC name of N-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enamide (CID 52501912) is N-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for N-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for N-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enamide is N#CC(=CN1CCN(c2cccc(Cl)c2)CC1)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enamide?
The InChIKey is KHYQDULJXCLCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c22-19-7-4-8-20(13-19)26-11-9-25(10-12-26)16-18(14-23)21(27)24-15-17-5-2-1-3-6-17/h1-8,13,16H,9-12,15H2,(H,24,27).
What are the key properties of N-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enamide?
N-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enamide has a molecular weight of 380.88 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 52501912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).