(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide

C20H18ClN5O3 — CID 108816694

IUPAC(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/N1CCN(c2cccc(Cl)c2)CC1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H18ClN5O3/c21-16-4-3-5-17(12-16)25-10-8-24(9-11-25)14-15(13-22)20(27)23-18-6-1-2-7-19(18)26(28)29/h1-7,12,14H,8-11H2,(H,23,27)/b15-14-
InChIKeyFUWLPDVJCHXXQR-PFONDFGASA-N
MW411.85 g/mol
LogP3.42
Rot. Bonds5

About (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide

(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide (PubChem CID 108816694) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 g/mol. Its IUPAC name is (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
PubChem CID108816694
Molecular FormulaC20H18ClN5O3
Molecular Weight411.85 g/mol
Exact Mass411.11
IUPAC Name(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/N1CCN(c2cccc(Cl)c2)CC1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H18ClN5O3/c21-16-4-3-5-17(12-16)25-10-8-24(9-11-25)14-15(13-22)20(27)23-18-6-1-2-7-19(18)26(28)29/h1-7,12,14H,8-11H2,(H,23,27)/b15-14-
InChIKeyFUWLPDVJCHXXQR-PFONDFGASA-N
XLogP3.42
TPSA102.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857237
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)prop-2-enamide
CID 108816711
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827506
ethyl 2-[[(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827133
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849414
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108825640
N-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enamide
CID 52501912
(Z)-2-cyano-N-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108853152
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815215
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide
CID 108862783
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816563
(Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(2-nitrophenyl)prop-2-enamide
CID 108816594

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide (CID 108816694) is (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide is N#C/C(=C/N1CCN(c2cccc(Cl)c2)CC1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
The InChIKey is FUWLPDVJCHXXQR-PFONDFGASA-N. The full InChI is InChI=1S/C20H18ClN5O3/c21-16-4-3-5-17(12-16)25-10-8-24(9-11-25)14-15(13-22)20(27)23-18-6-1-2-7-19(18)26(28)29/h1-7,12,14H,8-11H2,(H,23,27)/b15-14-.
What are the key properties of (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide has a molecular weight of 411.85 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108816694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).