1-N-(1H-benzimidazol-2-ylmethyl)-4-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]cyclohexane-1,4-diamine

C23H29N5 — CID 91561552

About 1-N-(1H-benzimidazol-2-ylmethyl)-4-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]cyclohexane-1,4-diamine

1-N-(1H-benzimidazol-2-ylmethyl)-4-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]cyclohexane-1,4-diamine (PubChem CID 91561552) has the molecular formula C23H29N5 and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-N-(1H-benzimidazol-2-ylmethyl)-4-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]cyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-(1H-benzimidazol-2-ylmethyl)-4-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]cyclohexane-1,4-diamine
• PubChem CID: 91561552
• Molecular Formula: C23H29N5
• Molecular Weight: 375.52 g/mol
• Exact Mass: 375.24
• IUPAC Name: 1-N-(1H-benzimidazol-2-ylmethyl)-4-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]cyclohexane-1,4-diamine
• SMILES: c1cnc2c(c1)CCC[C@@H]2NC1CCC(NCc2nc3ccccc3[nH]2)CC1
• InChI: InChI=1S/C23H29N5/c1-2-8-20-19(7-1)27-22(28-20)15-25-17-10-12-18(13-11-17)26-21-9-3-5-16-6-4-14-24-23(16)21/h1-2,4,6-8,14,17-18,21,25-26H,3,5,9-13,15H2,(H,27,28)/t17?,18?,21-/m0/s1
• InChIKey: GQINHEJXMPRIGB-NGICGMGXSA-N
• XLogP: 4.03
• TPSA: 65.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.52
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N-(1H-benzimidazol-2-ylmethyl)-4-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]cyclohexane-1,4-diamine?

The IUPAC name of 1-N-(1H-benzimidazol-2-ylmethyl)-4-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]cyclohexane-1,4-diamine (CID 91561552) is 1-N-(1H-benzimidazol-2-ylmethyl)-4-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]cyclohexane-1,4-diamine.

What is the SMILES notation for 1-N-(1H-benzimidazol-2-ylmethyl)-4-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]cyclohexane-1,4-diamine?

The canonical SMILES for 1-N-(1H-benzimidazol-2-ylmethyl)-4-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]cyclohexane-1,4-diamine is c1cnc2c(c1)CCC[C@@H]2NC1CCC(NCc2nc3ccccc3[nH]2)CC1.

What is the InChIKey of 1-N-(1H-benzimidazol-2-ylmethyl)-4-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]cyclohexane-1,4-diamine?

The InChIKey is GQINHEJXMPRIGB-NGICGMGXSA-N. The full InChI is InChI=1S/C23H29N5/c1-2-8-20-19(7-1)27-22(28-20)15-25-17-10-12-18(13-11-17)26-21-9-3-5-16-6-4-14-24-23(16)21/h1-2,4,6-8,14,17-18,21,25-26H,3,5,9-13,15H2,(H,27,28)/t17?,18?,21-/m0/s1.

What are the key properties of 1-N-(1H-benzimidazol-2-ylmethyl)-4-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]cyclohexane-1,4-diamine?

1-N-(1H-benzimidazol-2-ylmethyl)-4-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]cyclohexane-1,4-diamine has a molecular weight of 375.52 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(1H-benzimidazol-2-ylmethyl)-4-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 91561552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).