butanedioic acid;N-(4-chlorophenyl)-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]benzamide

C28H29Cl2N3O5 — CID 66706733

About butanedioic acid;N-(4-chlorophenyl)-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]benzamide

butanedioic acid;N-(4-chlorophenyl)-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]benzamide (PubChem CID 66706733) has the molecular formula C28H29Cl2N3O5 and a molecular weight of 558.46 g/mol. Its IUPAC name is butanedioic acid;N-(4-chlorophenyl)-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]benzamide.

Molecular Properties

• Compound Name: butanedioic acid;N-(4-chlorophenyl)-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]benzamide
• PubChem CID: 66706733
• Molecular Formula: C28H29Cl2N3O5
• Molecular Weight: 558.46 g/mol
• Exact Mass: 557.15
• IUPAC Name: butanedioic acid;N-(4-chlorophenyl)-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]benzamide
• SMILES: O=C(Nc1ccc(Cl)cc1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O
• InChI: InChI=1S/C24H23Cl2N3O.C4H6O4/c25-19-6-8-20(9-7-19)29-24(30)18-3-1-16(2-4-18)15-28-23-21-12-14-27-13-11-17(21)5-10-22(23)26;5-3(6)1-2-4(7)8/h1-10,27-28H,11-15H2,(H,29,30);1-2H2,(H,5,6)(H,7,8)
• InChIKey: XHIXJXNSQUYZIQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 127.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.46
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;N-(4-chlorophenyl)-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]benzamide?

The IUPAC name of butanedioic acid;N-(4-chlorophenyl)-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]benzamide (CID 66706733) is butanedioic acid;N-(4-chlorophenyl)-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]benzamide.

What is the SMILES notation for butanedioic acid;N-(4-chlorophenyl)-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]benzamide?

The canonical SMILES for butanedioic acid;N-(4-chlorophenyl)-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]benzamide is O=C(Nc1ccc(Cl)cc1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O.

What is the InChIKey of butanedioic acid;N-(4-chlorophenyl)-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]benzamide?

The InChIKey is XHIXJXNSQUYZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O.C4H6O4/c25-19-6-8-20(9-7-19)29-24(30)18-3-1-16(2-4-18)15-28-23-21-12-14-27-13-11-17(21)5-10-22(23)26;5-3(6)1-2-4(7)8/h1-10,27-28H,11-15H2,(H,29,30);1-2H2,(H,5,6)(H,7,8).

What are the key properties of butanedioic acid;N-(4-chlorophenyl)-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]benzamide?

butanedioic acid;N-(4-chlorophenyl)-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]benzamide has a molecular weight of 558.46 g/mol, XLogP of 5.48, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;N-(4-chlorophenyl)-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]benzamide is sourced from PubChem (CID 66706733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).