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

C21H21N5O4 — CID 108853485

IUPAC(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-nitrophenyl)prop-2-enamide
SMILESCOc1ccccc1N1CCN(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H21N5O4/c1-30-20-8-3-2-7-19(20)25-11-9-24(10-12-25)15-16(14-22)21(27)23-17-5-4-6-18(13-17)26(28)29/h2-8,13,15H,9-12H2,1H3,(H,23,27)/b16-15-
InChIKeyRYECJFNKCRJGMP-NXVVXOECSA-N
MW407.43 g/mol
LogP2.77
Rot. Bonds6

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

(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 108853485) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-nitrophenyl)prop-2-enamide
PubChem CID108853485
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-nitrophenyl)prop-2-enamide
SMILESCOc1ccccc1N1CCN(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H21N5O4/c1-30-20-8-3-2-7-19(20)25-11-9-24(10-12-25)15-16(14-22)21(27)23-17-5-4-6-18(13-17)26(28)29/h2-8,13,15H,9-12H2,1H3,(H,23,27)/b16-15-
InChIKeyRYECJFNKCRJGMP-NXVVXOECSA-N
XLogP2.77
TPSA111.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)prop-2-enamide;hydrochloride
CID 108853523
(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826365
(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 108853278
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide
CID 108815044
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide
CID 108852641
(Z)-N-(4-butylphenyl)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enamide
CID 108828230
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853262
(Z)-2-cyano-N-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108853152
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 6258142
3-[[(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid
CID 108817790
(Z)-2-cyano-N-cyclohexyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enamide
CID 108831570

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-nitrophenyl)prop-2-enamide (CID 108853485) is (Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-nitrophenyl)prop-2-enamide is COc1ccccc1N1CCN(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of (Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is RYECJFNKCRJGMP-NXVVXOECSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-30-20-8-3-2-7-19(20)25-11-9-24(10-12-25)15-16(14-22)21(27)23-17-5-4-6-18(13-17)26(28)29/h2-8,13,15H,9-12H2,1H3,(H,23,27)/b16-15-.
What are the key properties of (Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 407.43 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108853485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).