(E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide

C23H30N2O3 — CID 42701751

About (E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide

(E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide (PubChem CID 42701751) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is (E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide
• PubChem CID: 42701751
• Molecular Formula: C23H30N2O3
• Molecular Weight: 382.50 g/mol
• Exact Mass: 382.23
• IUPAC Name: (E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide
• SMILES: C=C(C)C1CC=C(CN(CC(C)C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C23H30N2O3/c1-17(2)15-24(16-20-5-10-21(11-6-20)18(3)4)23(26)14-9-19-7-12-22(13-8-19)25(27)28/h5,7-9,12-14,17,21H,3,6,10-11,15-16H2,1-2,4H3/b14-9+
• InChIKey: WFUAJBPIUCLPJM-NTEUORMPSA-N
• XLogP: 5.40
• TPSA: 63.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.50
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide?

The IUPAC name of (E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide (CID 42701751) is (E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide?

The canonical SMILES for (E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide is C=C(C)C1CC=C(CN(CC(C)C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1.

What is the InChIKey of (E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide?

The InChIKey is WFUAJBPIUCLPJM-NTEUORMPSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-17(2)15-24(16-20-5-10-21(11-6-20)18(3)4)23(26)14-9-19-7-12-22(13-8-19)25(27)28/h5,7-9,12-14,17,21H,3,6,10-11,15-16H2,1-2,4H3/b14-9+.

What are the key properties of (E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide?

(E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide has a molecular weight of 382.50 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide is sourced from PubChem (CID 42701751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).