2-chloroethyl-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamic acid

C29H29Cl2N3O4 — CID 67043076

About 2-chloroethyl-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamic acid

2-chloroethyl-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamic acid (PubChem CID 67043076) has the molecular formula C29H29Cl2N3O4 and a molecular weight of 554.47 g/mol. Its IUPAC name is 2-chloroethyl-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamic acid.

Molecular Properties

• Compound Name: 2-chloroethyl-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamic acid
• PubChem CID: 67043076
• Molecular Formula: C29H29Cl2N3O4
• Molecular Weight: 554.47 g/mol
• Exact Mass: 553.15
• IUPAC Name: 2-chloroethyl-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamic acid
• SMILES: Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(CCCl)C(=O)O)c3cc(Cl)ccc32)c(C)c1
• InChI: InChI=1S/C29H29Cl2N3O4/c1-18-6-3-4-7-22(18)27(35)32-21-10-11-23(19(2)16-21)28(36)33-14-5-8-25(34(15-13-30)29(37)38)24-17-20(31)9-12-26(24)33/h3-4,6-7,9-12,16-17,25H,5,8,13-15H2,1-2H3,(H,32,35)(H,37,38)
• InChIKey: WHDBBZQEXVZXTN-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamic acid?

The IUPAC name of 2-chloroethyl-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamic acid (CID 67043076) is 2-chloroethyl-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamic acid.

What is the SMILES notation for 2-chloroethyl-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamic acid?

The canonical SMILES for 2-chloroethyl-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamic acid is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(CCCl)C(=O)O)c3cc(Cl)ccc32)c(C)c1.

What is the InChIKey of 2-chloroethyl-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamic acid?

The InChIKey is WHDBBZQEXVZXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O4/c1-18-6-3-4-7-22(18)27(35)32-21-10-11-23(19(2)16-21)28(36)33-14-5-8-25(34(15-13-30)29(37)38)24-17-20(31)9-12-26(24)33/h3-4,6-7,9-12,16-17,25H,5,8,13-15H2,1-2H3,(H,32,35)(H,37,38).

What are the key properties of 2-chloroethyl-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamic acid?

2-chloroethyl-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamic acid has a molecular weight of 554.47 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroethyl-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamic acid is sourced from PubChem (CID 67043076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).