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

C27H31ClN4O4 — CID 66707395

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

N-[[6-(benzylamino)-3-pyridinyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid (PubChem CID 66707395) has the molecular formula C27H31ClN4O4 and a molecular weight of 511.02 g/mol. Its IUPAC name is N-[[6-(benzylamino)-3-pyridinyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid.

Molecular Properties

• Compound Name: N-[[6-(benzylamino)-3-pyridinyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid
• PubChem CID: 66707395
• Molecular Formula: C27H31ClN4O4
• Molecular Weight: 511.02 g/mol
• Exact Mass: 510.20
• IUPAC Name: N-[[6-(benzylamino)-3-pyridinyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid
• SMILES: Clc1ccc2c(c1NCc1ccc(NCc3ccccc3)nc1)CCNCC2.O=C(O)CCC(=O)O
• InChI: InChI=1S/C23H25ClN4.C4H6O4/c24-21-8-7-19-10-12-25-13-11-20(19)23(21)28-16-18-6-9-22(27-15-18)26-14-17-4-2-1-3-5-17;5-3(6)1-2-4(7)8/h1-9,15,25,28H,10-14,16H2,(H,26,27);1-2H2,(H,5,6)(H,7,8)
• InChIKey: YQIBHDPIGVUJHE-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 123.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.02
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[6-(benzylamino)-3-pyridinyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid (CID 66707395) is N-[[6-(benzylamino)-3-pyridinyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid.

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

The canonical SMILES for N-[[6-(benzylamino)-3-pyridinyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid is Clc1ccc2c(c1NCc1ccc(NCc3ccccc3)nc1)CCNCC2.O=C(O)CCC(=O)O.

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

The InChIKey is YQIBHDPIGVUJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4.C4H6O4/c24-21-8-7-19-10-12-25-13-11-20(19)23(21)28-16-18-6-9-22(27-15-18)26-14-17-4-2-1-3-5-17;5-3(6)1-2-4(7)8/h1-9,15,25,28H,10-14,16H2,(H,26,27);1-2H2,(H,5,6)(H,7,8).

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

N-[[6-(benzylamino)-3-pyridinyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid has a molecular weight of 511.02 g/mol, XLogP of 4.58, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(benzylamino)-3-pyridinyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid is sourced from PubChem (CID 66707395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).