(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide

C16H18N4O3 — CID 108853278

IUPAC(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCC1CCN(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H18N4O3/c1-12-5-7-19(8-6-12)11-13(10-17)16(21)18-14-3-2-4-15(9-14)20(22)23/h2-4,9,11-12H,5-8H2,1H3,(H,18,21)/b13-11-
InChIKeyCEKWIAFMRVMVSI-QBFSEMIESA-N
MW314.34 g/mol
LogP2.67
Rot. Bonds4

About (Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide

(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 108853278) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide
PubChem CID108853278
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCC1CCN(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H18N4O3/c1-12-5-7-19(8-6-12)11-13(10-17)16(21)18-14-3-2-4-15(9-14)20(22)23/h2-4,9,11-12H,5-8H2,1H3,(H,18,21)/b13-11-
InChIKeyCEKWIAFMRVMVSI-QBFSEMIESA-N
XLogP2.67
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-N-(3-methylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide
CID 108858500
(Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 108853407
(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-nitrophenyl)prop-2-enamide
CID 108853485
(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853421
(Z)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(4-nitrophenyl)prop-2-enamide
CID 108853010
(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1271874
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502
(Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853250
1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108856636
2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2866105
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide
CID 108852641

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide (CID 108853278) is (Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide is CC1CCN(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of (Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is CEKWIAFMRVMVSI-QBFSEMIESA-N. The full InChI is InChI=1S/C16H18N4O3/c1-12-5-7-19(8-6-12)11-13(10-17)16(21)18-14-3-2-4-15(9-14)20(22)23/h2-4,9,11-12H,5-8H2,1H3,(H,18,21)/b13-11-.
What are the key properties of (Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 314.34 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108853278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).