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

C28H29N7 — CID 22018604

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

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-imidazol-2-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 22018604) has the molecular formula C28H29N7 and a molecular weight of 463.59 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-imidazol-2-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-imidazol-2-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 22018604
• Molecular Formula: C28H29N7
• Molecular Weight: 463.59 g/mol
• Exact Mass: 463.25
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-imidazol-2-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: c1cnc2c(c1)CCCC2N(Cc1ccc(CNc2ncc[nH]2)cc1)Cc1nc2ccccc2[nH]1
• InChI: InChI=1S/C28H29N7/c1-2-8-24-23(7-1)33-26(34-24)19-35(25-9-3-5-22-6-4-14-29-27(22)25)18-21-12-10-20(11-13-21)17-32-28-30-15-16-31-28/h1-2,4,6-8,10-16,25H,3,5,9,17-19H2,(H,33,34)(H2,30,31,32)
• InChIKey: GNBIDTZRVVSRTJ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.59
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-imidazol-2-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 22018604) is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-imidazol-2-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

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

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-imidazol-2-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is c1cnc2c(c1)CCCC2N(Cc1ccc(CNc2ncc[nH]2)cc1)Cc1nc2ccccc2[nH]1.

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

The InChIKey is GNBIDTZRVVSRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7/c1-2-8-24-23(7-1)33-26(34-24)19-35(25-9-3-5-22-6-4-14-29-27(22)25)18-21-12-10-20(11-13-21)17-32-28-30-15-16-31-28/h1-2,4,6-8,10-16,25H,3,5,9,17-19H2,(H,33,34)(H2,30,31,32).

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

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-imidazol-2-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 463.59 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-imidazol-2-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 22018604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).