N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[1-(3-methylthiophen-2-yl)ethylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;methane

C33H39N5S — CID 158762691

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

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[1-(3-methylthiophen-2-yl)ethylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;methane (PubChem CID 158762691) has the molecular formula C33H39N5S and a molecular weight of 537.78 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[1-(3-methylthiophen-2-yl)ethylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;methane.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[1-(3-methylthiophen-2-yl)ethylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;methane
• PubChem CID: 158762691
• Molecular Formula: C33H39N5S
• Molecular Weight: 537.78 g/mol
• Exact Mass: 537.29
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[1-(3-methylthiophen-2-yl)ethylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;methane
• SMILES: C.Cc1ccsc1C(C)NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1
• InChI: InChI=1S/C32H35N5S.CH4/c1-22-16-18-38-32(22)23(2)34-19-24-12-14-25(15-13-24)20-37(21-30-35-27-9-3-4-10-28(27)36-30)29-11-5-7-26-8-6-17-33-31(26)29;/h3-4,6,8-10,12-18,23,29,34H,5,7,11,19-21H2,1-2H3,(H,35,36);1H4
• InChIKey: IOWJVBSRQIKYEM-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.78
LogP ≤ 5	7.89
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-(3-methylthiophen-2-yl)ethylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;methane?

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[1-(3-methylthiophen-2-yl)ethylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;methane (CID 158762691) is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[1-(3-methylthiophen-2-yl)ethylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;methane.

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

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[1-(3-methylthiophen-2-yl)ethylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;methane is C.Cc1ccsc1C(C)NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1.

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

The InChIKey is IOWJVBSRQIKYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5S.CH4/c1-22-16-18-38-32(22)23(2)34-19-24-12-14-25(15-13-24)20-37(21-30-35-27-9-3-4-10-28(27)36-30)29-11-5-7-26-8-6-17-33-31(26)29;/h3-4,6,8-10,12-18,23,29,34H,5,7,11,19-21H2,1-2H3,(H,35,36);1H4.

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

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[1-(3-methylthiophen-2-yl)ethylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;methane has a molecular weight of 537.78 g/mol, XLogP of 7.89, 9 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-(3-methylthiophen-2-yl)ethylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;methane is sourced from PubChem (CID 158762691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).