(E)-3-(3-chlorophenyl)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide

C30H28ClN3O3 — CID 6004990

About (E)-3-(3-chlorophenyl)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide

(E)-3-(3-chlorophenyl)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide (PubChem CID 6004990) has the molecular formula C30H28ClN3O3 and a molecular weight of 514.03 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3-chlorophenyl)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide
• PubChem CID: 6004990
• Molecular Formula: C30H28ClN3O3
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.18
• IUPAC Name: (E)-3-(3-chlorophenyl)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide
• SMILES: COc1ccc(Nc2c3c(nc4ccc(NC(=O)/C=C/c5cccc(Cl)c5)cc24)CCCC3)cc1OC
• InChI: InChI=1S/C30H28ClN3O3/c1-36-27-14-12-22(18-28(27)37-2)33-30-23-8-3-4-9-25(23)34-26-13-11-21(17-24(26)30)32-29(35)15-10-19-6-5-7-20(31)16-19/h5-7,10-18H,3-4,8-9H2,1-2H3,(H,32,35)(H,33,34)/b15-10+
• InChIKey: XXSMSUUHFUGZPL-XNTDXEJSSA-N
• XLogP: 7.18
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-(3-chlorophenyl)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide (CID 6004990) is (E)-3-(3-chlorophenyl)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3-chlorophenyl)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-(3-chlorophenyl)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide is COc1ccc(Nc2c3c(nc4ccc(NC(=O)/C=C/c5cccc(Cl)c5)cc24)CCCC3)cc1OC.

What is the InChIKey of (E)-3-(3-chlorophenyl)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide?

The InChIKey is XXSMSUUHFUGZPL-XNTDXEJSSA-N. The full InChI is InChI=1S/C30H28ClN3O3/c1-36-27-14-12-22(18-28(27)37-2)33-30-23-8-3-4-9-25(23)34-26-13-11-21(17-24(26)30)32-29(35)15-10-19-6-5-7-20(31)16-19/h5-7,10-18H,3-4,8-9H2,1-2H3,(H,32,35)(H,33,34)/b15-10+.

What are the key properties of (E)-3-(3-chlorophenyl)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide?

(E)-3-(3-chlorophenyl)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide has a molecular weight of 514.03 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-chlorophenyl)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide is sourced from PubChem (CID 6004990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).