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

C30H30N6 — CID 68973686

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

N-(1H-benzimidazol-2-ylmethyl)-N-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 68973686) has the molecular formula C30H30N6 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-N-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 68973686
• Molecular Formula: C30H30N6
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.25
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-N-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: c1cnc2c(c1)CCCC2N(Cc1nc2ccccc2[nH]1)c1ccc(CNCc2ccncc2)cc1
• InChI: InChI=1S/C30H30N6/c1-2-8-27-26(7-1)34-29(35-27)21-36(28-9-3-5-24-6-4-16-33-30(24)28)25-12-10-22(11-13-25)19-32-20-23-14-17-31-18-15-23/h1-2,4,6-8,10-18,28,32H,3,5,9,19-21H2,(H,34,35)
• InChIKey: RNJPBLVKGWWMRS-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 69.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 68973686) is N-(1H-benzimidazol-2-ylmethyl)-N-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]-5,6,7,8-tetrahydroquinolin-8-amine.

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

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]-5,6,7,8-tetrahydroquinolin-8-amine is c1cnc2c(c1)CCCC2N(Cc1nc2ccccc2[nH]1)c1ccc(CNCc2ccncc2)cc1.

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

The InChIKey is RNJPBLVKGWWMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6/c1-2-8-27-26(7-1)34-29(35-27)21-36(28-9-3-5-24-6-4-16-33-30(24)28)25-12-10-22(11-13-25)19-32-20-23-14-17-31-18-15-23/h1-2,4,6-8,10-18,28,32H,3,5,9,19-21H2,(H,34,35).

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

N-(1H-benzimidazol-2-ylmethyl)-N-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 474.61 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-N-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 68973686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).