N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-1,3-benzoxazol-2-amine

C32H30N6O — CID 22018820

About N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-1,3-benzoxazol-2-amine

N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-1,3-benzoxazol-2-amine (PubChem CID 22018820) has the molecular formula C32H30N6O and a molecular weight of 514.63 g/mol. Its IUPAC name is N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-1,3-benzoxazol-2-amine
• PubChem CID: 22018820
• Molecular Formula: C32H30N6O
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.25
• IUPAC Name: N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-1,3-benzoxazol-2-amine
• SMILES: c1cnc2c(c1)CCCC2N(Cc1ccc(CNc2nc3ccccc3o2)cc1)Cc1nc2ccccc2[nH]1
• InChI: InChI=1S/C32H30N6O/c1-2-10-26-25(9-1)35-30(36-26)21-38(28-12-5-7-24-8-6-18-33-31(24)28)20-23-16-14-22(15-17-23)19-34-32-37-27-11-3-4-13-29(27)39-32/h1-4,6,8-11,13-18,28H,5,7,12,19-21H2,(H,34,37)(H,35,36)
• InChIKey: LWXZLNHPUCVFSC-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 82.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-1,3-benzoxazol-2-amine?

The IUPAC name of N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-1,3-benzoxazol-2-amine (CID 22018820) is N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-1,3-benzoxazol-2-amine.

What is the SMILES notation for N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-1,3-benzoxazol-2-amine?

The canonical SMILES for N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-1,3-benzoxazol-2-amine is c1cnc2c(c1)CCCC2N(Cc1ccc(CNc2nc3ccccc3o2)cc1)Cc1nc2ccccc2[nH]1.

What is the InChIKey of N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-1,3-benzoxazol-2-amine?

The InChIKey is LWXZLNHPUCVFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O/c1-2-10-26-25(9-1)35-30(36-26)21-38(28-12-5-7-24-8-6-18-33-31(24)28)20-23-16-14-22(15-17-23)19-34-32-37-27-11-3-4-13-29(27)39-32/h1-4,6,8-11,13-18,28H,5,7,12,19-21H2,(H,34,37)(H,35,36).

What are the key properties of N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-1,3-benzoxazol-2-amine?

N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-1,3-benzoxazol-2-amine has a molecular weight of 514.63 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 22018820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).