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

C34H37N5O — CID 20763950

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

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[1-(2-methoxyphenyl)ethylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 20763950) has the molecular formula C34H37N5O and a molecular weight of 531.70 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[1-(2-methoxyphenyl)ethylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[1-(2-methoxyphenyl)ethylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 20763950
• Molecular Formula: C34H37N5O
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.30
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[1-(2-methoxyphenyl)ethylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: COc1ccccc1C(C)NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1
• InChI: InChI=1S/C34H37N5O/c1-24(28-11-3-6-15-32(28)40-2)36-21-25-16-18-26(19-17-25)22-39(23-33-37-29-12-4-5-13-30(29)38-33)31-14-7-9-27-10-8-20-35-34(27)31/h3-6,8,10-13,15-20,24,31,36H,7,9,14,21-23H2,1-2H3,(H,37,38)
• InChIKey: SNHPFBPNCJQIHJ-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 66.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[1-(2-methoxyphenyl)ethylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 20763950) is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[1-(2-methoxyphenyl)ethylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

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

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[1-(2-methoxyphenyl)ethylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is COc1ccccc1C(C)NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1.

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

The InChIKey is SNHPFBPNCJQIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O/c1-24(28-11-3-6-15-32(28)40-2)36-21-25-16-18-26(19-17-25)22-39(23-33-37-29-12-4-5-13-30(29)38-33)31-14-7-9-27-10-8-20-35-34(27)31/h3-6,8,10-13,15-20,24,31,36H,7,9,14,21-23H2,1-2H3,(H,37,38).

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

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[1-(2-methoxyphenyl)ethylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 531.70 g/mol, XLogP of 6.90, 10 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-[[1-(2-methoxyphenyl)ethylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 20763950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).