(E)-3-(2,5-dimethoxyphenyl)-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide;hydrochloride

C31H32ClN3O4 — CID 146051503

About (E)-3-(2,5-dimethoxyphenyl)-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide;hydrochloride

(E)-3-(2,5-dimethoxyphenyl)-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide;hydrochloride (PubChem CID 146051503) has the molecular formula C31H32ClN3O4 and a molecular weight of 546.07 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: (E)-3-(2,5-dimethoxyphenyl)-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide;hydrochloride
• PubChem CID: 146051503
• Molecular Formula: C31H32ClN3O4
• Molecular Weight: 546.07 g/mol
• Exact Mass: 545.21
• IUPAC Name: (E)-3-(2,5-dimethoxyphenyl)-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide;hydrochloride
• SMILES: COc1ccc(OC)c(/C=C/C(=O)Nc2ccc3nc4c(c(Nc5ccccc5OC)c3c2)CCCC4)c1.Cl
• InChI: InChI=1S/C31H31N3O4.ClH/c1-36-22-14-16-28(37-2)20(18-22)12-17-30(35)32-21-13-15-26-24(19-21)31(23-8-4-5-9-25(23)33-26)34-27-10-6-7-11-29(27)38-3;/h6-7,10-19H,4-5,8-9H2,1-3H3,(H,32,35)(H,33,34);1H/b17-12+
• InChIKey: VWZZRRSMAFVOME-KCUXUEJTSA-N
• XLogP: 6.96
• TPSA: 81.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.07
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide;hydrochloride?

The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide;hydrochloride (CID 146051503) is (E)-3-(2,5-dimethoxyphenyl)-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide;hydrochloride.

What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide;hydrochloride?

The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide;hydrochloride is COc1ccc(OC)c(/C=C/C(=O)Nc2ccc3nc4c(c(Nc5ccccc5OC)c3c2)CCCC4)c1.Cl.

What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide;hydrochloride?

The InChIKey is VWZZRRSMAFVOME-KCUXUEJTSA-N. The full InChI is InChI=1S/C31H31N3O4.ClH/c1-36-22-14-16-28(37-2)20(18-22)12-17-30(35)32-21-13-15-26-24(19-21)31(23-8-4-5-9-25(23)33-26)34-27-10-6-7-11-29(27)38-3;/h6-7,10-19H,4-5,8-9H2,1-3H3,(H,32,35)(H,33,34);1H/b17-12+;.

What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide;hydrochloride?

(E)-3-(2,5-dimethoxyphenyl)-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide;hydrochloride has a molecular weight of 546.07 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,5-dimethoxyphenyl)-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 146051503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).