N-[1-(1H-benzimidazol-2-yl)ethyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C32H34N6 — CID 54037814

About N-[1-(1H-benzimidazol-2-yl)ethyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

N-[1-(1H-benzimidazol-2-yl)ethyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 54037814) has the molecular formula C32H34N6 and a molecular weight of 502.67 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)ethyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: N-[1-(1H-benzimidazol-2-yl)ethyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 54037814
• Molecular Formula: C32H34N6
• Molecular Weight: 502.67 g/mol
• Exact Mass: 502.28
• IUPAC Name: N-[1-(1H-benzimidazol-2-yl)ethyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: CC(c1nc2ccccc2[nH]1)N(Cc1ccc(CNCc2ccccn2)cc1)C1CCCc2cccnc21
• InChI: InChI=1S/C32H34N6/c1-23(32-36-28-11-2-3-12-29(28)37-32)38(30-13-6-8-26-9-7-19-35-31(26)30)22-25-16-14-24(15-17-25)20-33-21-27-10-4-5-18-34-27/h2-5,7,9-12,14-19,23,30,33H,6,8,13,20-22H2,1H3,(H,36,37)
• InChIKey: LKFGLCRCZZGWHO-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 69.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.67
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 54037814) is N-[1-(1H-benzimidazol-2-yl)ethyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)ethyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)ethyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is CC(c1nc2ccccc2[nH]1)N(Cc1ccc(CNCc2ccccn2)cc1)C1CCCc2cccnc21.

What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)ethyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The InChIKey is LKFGLCRCZZGWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6/c1-23(32-36-28-11-2-3-12-29(28)37-32)38(30-13-6-8-26-9-7-19-35-31(26)30)22-25-16-14-24(15-17-25)20-33-21-27-10-4-5-18-34-27/h2-5,7,9-12,14-19,23,30,33H,6,8,13,20-22H2,1H3,(H,36,37).

What are the key properties of N-[1-(1H-benzimidazol-2-yl)ethyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

N-[1-(1H-benzimidazol-2-yl)ethyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 502.67 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1H-benzimidazol-2-yl)ethyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 54037814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).