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

C28H31ClN4O5 — CID 66706624

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

butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 66706624) has the molecular formula C28H31ClN4O5 and a molecular weight of 539.03 g/mol. Its IUPAC name is butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 66706624
• Molecular Formula: C28H31ClN4O5
• Molecular Weight: 539.03 g/mol
• Exact Mass: 538.20
• IUPAC Name: butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide
• SMILES: O=C(NCc1ccccn1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O
• InChI: InChI=1S/C24H25ClN4O.C4H6O4/c25-22-9-8-18-10-13-26-14-11-21(18)23(22)28-15-17-4-6-19(7-5-17)24(30)29-16-20-3-1-2-12-27-20;5-3(6)1-2-4(7)8/h1-9,12,26,28H,10-11,13-16H2,(H,29,30);1-2H2,(H,5,6)(H,7,8)
• InChIKey: RXZBVMXYNKHYRE-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 140.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.03
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide (CID 66706624) is butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide is O=C(NCc1ccccn1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O.

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

The InChIKey is RXZBVMXYNKHYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O.C4H6O4/c25-22-9-8-18-10-13-26-14-11-21(18)23(22)28-15-17-4-6-19(7-5-17)24(30)29-16-20-3-1-2-12-27-20;5-3(6)1-2-4(7)8/h1-9,12,26,28H,10-11,13-16H2,(H,29,30);1-2H2,(H,5,6)(H,7,8).

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

butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 539.03 g/mol, XLogP of 3.90, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 66706624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).