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

C16H18N4O3 — CID 108816594

IUPAC(Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(2-nitrophenyl)prop-2-enamide
SMILESCC1CCCCN1/C=C(/C#N)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O3/c1-12-6-4-5-9-19(12)11-13(10-17)16(21)18-14-7-2-3-8-15(14)20(22)23/h2-3,7-8,11-12H,4-6,9H2,1H3,(H,18,21)/b13-11-
InChIKeyNLFKKLCJMUOPIL-QBFSEMIESA-N
MW314.34 g/mol
LogP2.82
Rot. Bonds4

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

(Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(2-nitrophenyl)prop-2-enamide (PubChem CID 108816594) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(2-nitrophenyl)prop-2-enamide
PubChem CID108816594
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name(Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(2-nitrophenyl)prop-2-enamide
SMILESCC1CCCCN1/C=C(/C#N)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O3/c1-12-6-4-5-9-19(12)11-13(10-17)16(21)18-14-7-2-3-8-15(14)20(22)23/h2-3,7-8,11-12H,4-6,9H2,1H3,(H,18,21)/b13-11-
InChIKeyNLFKKLCJMUOPIL-QBFSEMIESA-N
XLogP2.82
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 ≤ 52.82
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-(2-methylphenyl)-3-(2-methylpiperidin-1-yl)prop-2-enamide
CID 108821441
(Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824796
(Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 108853407
(Z)-2-cyano-3-(cyclopentylamino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816475
(Z)-N-(4-bromophenyl)-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide
CID 108815849
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)prop-2-enamide
CID 108816711
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpiperidin-1-yl)prop-2-enamide
CID 108815115
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816694
(Z)-N-(2-chlorophenyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide
CID 108824569
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide
CID 108852641
(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824942
(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821214

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(2-nitrophenyl)prop-2-enamide (CID 108816594) is (Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(2-nitrophenyl)prop-2-enamide is CC1CCCCN1/C=C(/C#N)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(2-nitrophenyl)prop-2-enamide?
The InChIKey is NLFKKLCJMUOPIL-QBFSEMIESA-N. The full InChI is InChI=1S/C16H18N4O3/c1-12-6-4-5-9-19(12)11-13(10-17)16(21)18-14-7-2-3-8-15(14)20(22)23/h2-3,7-8,11-12H,4-6,9H2,1H3,(H,18,21)/b13-11-.
What are the key properties of (Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(2-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(2-nitrophenyl)prop-2-enamide has a molecular weight of 314.34 g/mol, XLogP of 2.82, 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-(2-methylpiperidin-1-yl)-N-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108816594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).