2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide;hydrochloride

C30H32Cl3N3O4 — CID 18917457

About 2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide;hydrochloride

2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide;hydrochloride (PubChem CID 18917457) has the molecular formula C30H32Cl3N3O4 and a molecular weight of 604.96 g/mol. Its IUPAC name is 2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide;hydrochloride
• PubChem CID: 18917457
• Molecular Formula: C30H32Cl3N3O4
• Molecular Weight: 604.96 g/mol
• Exact Mass: 603.15
• IUPAC Name: 2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide;hydrochloride
• SMILES: COc1cc(NC(=O)c2ccccc2Cl)ccc1C(=O)N1CCCC(OCCNC2CC2)c2cc(Cl)ccc21.Cl
• InChI: InChI=1S/C30H31Cl2N3O4.ClH/c1-38-28-18-21(34-29(36)22-5-2-3-6-25(22)32)11-12-23(28)30(37)35-15-4-7-27(39-16-14-33-20-9-10-20)24-17-19(31)8-13-26(24)35;/h2-3,5-6,8,11-13,17-18,20,27,33H,4,7,9-10,14-16H2,1H3,(H,34,36);1H
• InChIKey: IECRJZTYWBPHFJ-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.96
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide;hydrochloride?

The IUPAC name of 2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide;hydrochloride (CID 18917457) is 2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide;hydrochloride.

What is the SMILES notation for 2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide;hydrochloride?

The canonical SMILES for 2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide;hydrochloride is COc1cc(NC(=O)c2ccccc2Cl)ccc1C(=O)N1CCCC(OCCNC2CC2)c2cc(Cl)ccc21.Cl.

What is the InChIKey of 2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide;hydrochloride?

The InChIKey is IECRJZTYWBPHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O4.ClH/c1-38-28-18-21(34-29(36)22-5-2-3-6-25(22)32)11-12-23(28)30(37)35-15-4-7-27(39-16-14-33-20-9-10-20)24-17-19(31)8-13-26(24)35;/h2-3,5-6,8,11-13,17-18,20,27,33H,4,7,9-10,14-16H2,1H3,(H,34,36);1H.

What are the key properties of 2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide;hydrochloride?

2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide;hydrochloride has a molecular weight of 604.96 g/mol, XLogP of 6.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide;hydrochloride is sourced from PubChem (CID 18917457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).