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

C28H26N4S — CID 22719801

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

N-(1H-benzimidazol-2-ylmethyl)-N-[(4-thiophen-2-ylphenyl)methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 22719801) has the molecular formula C28H26N4S and a molecular weight of 450.61 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[(4-thiophen-2-ylphenyl)methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-N-[(4-thiophen-2-ylphenyl)methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 22719801
• Molecular Formula: C28H26N4S
• Molecular Weight: 450.61 g/mol
• Exact Mass: 450.19
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-N-[(4-thiophen-2-ylphenyl)methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: c1csc(-c2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)c1
• InChI: InChI=1S/C28H26N4S/c1-2-9-24-23(8-1)30-27(31-24)19-32(25-10-3-6-22-7-4-16-29-28(22)25)18-20-12-14-21(15-13-20)26-11-5-17-33-26/h1-2,4-5,7-9,11-17,25H,3,6,10,18-19H2,(H,30,31)
• InChIKey: XCVUJNDBSVBDDX-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.61
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[(4-thiophen-2-ylphenyl)methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 22719801) is N-(1H-benzimidazol-2-ylmethyl)-N-[(4-thiophen-2-ylphenyl)methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

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

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[(4-thiophen-2-ylphenyl)methyl]-5,6,7,8-tetrahydroquinolin-8-amine is c1csc(-c2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)c1.

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

The InChIKey is XCVUJNDBSVBDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4S/c1-2-9-24-23(8-1)30-27(31-24)19-32(25-10-3-6-22-7-4-16-29-28(22)25)18-20-12-14-21(15-13-20)26-11-5-17-33-26/h1-2,4-5,7-9,11-17,25H,3,6,10,18-19H2,(H,30,31).

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

N-(1H-benzimidazol-2-ylmethyl)-N-[(4-thiophen-2-ylphenyl)methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 450.61 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-N-[(4-thiophen-2-ylphenyl)methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 22719801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).