butanedioic acid;7-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C27H36ClN3O4 — CID 67463495

About butanedioic acid;7-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

butanedioic acid;7-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 67463495) has the molecular formula C27H36ClN3O4 and a molecular weight of 502.06 g/mol. Its IUPAC name is butanedioic acid;7-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

• Compound Name: butanedioic acid;7-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
• PubChem CID: 67463495
• Molecular Formula: C27H36ClN3O4
• Molecular Weight: 502.06 g/mol
• Exact Mass: 501.24
• IUPAC Name: butanedioic acid;7-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
• SMILES: Clc1ccc2c(c1NCc1ccc(CN3CCCCC3)cc1)CCNCC2.O=C(O)CCC(=O)O
• InChI: InChI=1S/C23H30ClN3.C4H6O4/c24-22-9-8-20-10-12-25-13-11-21(20)23(22)26-16-18-4-6-19(7-5-18)17-27-14-2-1-3-15-27;5-3(6)1-2-4(7)8/h4-9,25-26H,1-3,10-17H2;1-2H2,(H,5,6)(H,7,8)
• InChIKey: HVYVTPLDLWESIF-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 101.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.06
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of butanedioic acid;7-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 67463495) is butanedioic acid;7-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

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

The canonical SMILES for butanedioic acid;7-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is Clc1ccc2c(c1NCc1ccc(CN3CCCCC3)cc1)CCNCC2.O=C(O)CCC(=O)O.

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

The InChIKey is HVYVTPLDLWESIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3.C4H6O4/c24-22-9-8-20-10-12-25-13-11-21(20)23(22)26-16-18-4-6-19(7-5-18)17-27-14-2-1-3-15-27;5-3(6)1-2-4(7)8/h4-9,25-26H,1-3,10-17H2;1-2H2,(H,5,6)(H,7,8).

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

butanedioic acid;7-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 502.06 g/mol, XLogP of 4.56, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;7-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 67463495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).