(Z)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(4-nitrophenyl)prop-2-enamide

C17H20N4O3 — CID 108853010

IUPAC(Z)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(4-nitrophenyl)prop-2-enamide
SMILESCC1CC(C)CN(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H20N4O3/c1-12-7-13(2)10-20(9-12)11-14(8-18)17(22)19-15-3-5-16(6-4-15)21(23)24/h3-6,11-13H,7,9-10H2,1-2H3,(H,19,22)/b14-11-
InChIKeyUXMBHHFGTFUBDQ-KAMYIIQDSA-N
MW328.37 g/mol
LogP2.92
Rot. Bonds4

About (Z)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(4-nitrophenyl)prop-2-enamide

(Z)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(4-nitrophenyl)prop-2-enamide (PubChem CID 108853010) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(4-nitrophenyl)prop-2-enamide
PubChem CID108853010
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(Z)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(4-nitrophenyl)prop-2-enamide
SMILESCC1CC(C)CN(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H20N4O3/c1-12-7-13(2)10-20(9-12)11-14(8-18)17(22)19-15-3-5-16(6-4-15)21(23)24/h3-6,11-13H,7,9-10H2,1-2H3,(H,19,22)/b14-11-
InChIKeyUXMBHHFGTFUBDQ-KAMYIIQDSA-N
XLogP2.92
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.92
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-3-(2,6-dimethylmorpholin-4-yl)-N-(4-nitrophenyl)prop-2-enamide
CID 108852902
(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide
CID 108853223
(Z)-2-cyano-3-morpholin-4-yl-N-(4-nitrophenyl)prop-2-enamide
CID 108852937
(Z)-2-cyano-N-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108853152
(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 108853278
4-[[(Z)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enoyl]amino]benzoic acid
CID 108823303
(Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108818082
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-(3,5-dimethylpiperidin-1-yl)prop-2-enamide
CID 108828864
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108852658
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 8930781
(Z)-N-benzyl-2-cyano-3-(3,5-dimethylpiperidin-1-yl)prop-2-enamide
CID 108842221
(Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-nitrophenyl)prop-2-enamide
CID 108853155

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(4-nitrophenyl)prop-2-enamide (CID 108853010) is (Z)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(4-nitrophenyl)prop-2-enamide is CC1CC(C)CN(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (Z)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(4-nitrophenyl)prop-2-enamide?
The InChIKey is UXMBHHFGTFUBDQ-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-12-7-13(2)10-20(9-12)11-14(8-18)17(22)19-15-3-5-16(6-4-15)21(23)24/h3-6,11-13H,7,9-10H2,1-2H3,(H,19,22)/b14-11-.
What are the key properties of (Z)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(4-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(4-nitrophenyl)prop-2-enamide has a molecular weight of 328.37 g/mol, XLogP of 2.92, 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-(3,5-dimethylpiperidin-1-yl)-N-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108853010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).