N-[4-[5-[2-(1-acetylpiperazin-1-ium-1-yl)ethyl]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;hydrochloride

C34H41Cl2N4O3+ — CID 18917310

About N-[4-[5-[2-(1-acetylpiperazin-1-ium-1-yl)ethyl]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;hydrochloride

N-[4-[5-[2-(1-acetylpiperazin-1-ium-1-yl)ethyl]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;hydrochloride (PubChem CID 18917310) has the molecular formula C34H41Cl2N4O3+ and a molecular weight of 624.63 g/mol. Its IUPAC name is N-[4-[5-[2-(1-acetylpiperazin-1-ium-1-yl)ethyl]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[5-[2-(1-acetylpiperazin-1-ium-1-yl)ethyl]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;hydrochloride
• PubChem CID: 18917310
• Molecular Formula: C34H41Cl2N4O3+
• Molecular Weight: 624.63 g/mol
• Exact Mass: 623.26
• IUPAC Name: N-[4-[5-[2-(1-acetylpiperazin-1-ium-1-yl)ethyl]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;hydrochloride
• SMILES: CC(=O)[N+]1(CCC2CCCN(C(=O)c3ccc(NC(=O)c4ccccc4C)cc3C)c3ccc(Cl)cc32)CCNCC1.Cl
• InChI: InChI=1S/C34H39ClN4O3.ClH/c1-23-7-4-5-9-29(23)33(41)37-28-11-12-30(24(2)21-28)34(42)38-17-6-8-26(31-22-27(35)10-13-32(31)38)14-18-39(25(3)40)19-15-36-16-20-39;/h4-5,7,9-13,21-22,26,36H,6,8,14-20H2,1-3H3;1H/p+1
• InChIKey: FEMHQVBPPXXFFU-UHFFFAOYSA-O
• XLogP: 6.51
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.63
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2-(1-acetylpiperazin-1-ium-1-yl)ethyl]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;hydrochloride?

The IUPAC name of N-[4-[5-[2-(1-acetylpiperazin-1-ium-1-yl)ethyl]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;hydrochloride (CID 18917310) is N-[4-[5-[2-(1-acetylpiperazin-1-ium-1-yl)ethyl]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;hydrochloride.

What is the SMILES notation for N-[4-[5-[2-(1-acetylpiperazin-1-ium-1-yl)ethyl]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;hydrochloride?

The canonical SMILES for N-[4-[5-[2-(1-acetylpiperazin-1-ium-1-yl)ethyl]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;hydrochloride is CC(=O)[N+]1(CCC2CCCN(C(=O)c3ccc(NC(=O)c4ccccc4C)cc3C)c3ccc(Cl)cc32)CCNCC1.Cl.

What is the InChIKey of N-[4-[5-[2-(1-acetylpiperazin-1-ium-1-yl)ethyl]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;hydrochloride?

The InChIKey is FEMHQVBPPXXFFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H39ClN4O3.ClH/c1-23-7-4-5-9-29(23)33(41)37-28-11-12-30(24(2)21-28)34(42)38-17-6-8-26(31-22-27(35)10-13-32(31)38)14-18-39(25(3)40)19-15-36-16-20-39;/h4-5,7,9-13,21-22,26,36H,6,8,14-20H2,1-3H3;1H/p+1.

What are the key properties of N-[4-[5-[2-(1-acetylpiperazin-1-ium-1-yl)ethyl]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;hydrochloride?

N-[4-[5-[2-(1-acetylpiperazin-1-ium-1-yl)ethyl]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;hydrochloride has a molecular weight of 624.63 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[2-(1-acetylpiperazin-1-ium-1-yl)ethyl]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;hydrochloride is sourced from PubChem (CID 18917310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).