N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-1-methylpiperidin-4-amine

C25H38N4 — CID 162798741

About N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-1-methylpiperidin-4-amine

N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-1-methylpiperidin-4-amine (PubChem CID 162798741) has the molecular formula C25H38N4 and a molecular weight of 394.61 g/mol. Its IUPAC name is N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-1-methylpiperidin-4-amine.

Molecular Properties

• Compound Name: N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-1-methylpiperidin-4-amine
• PubChem CID: 162798741
• Molecular Formula: C25H38N4
• Molecular Weight: 394.61 g/mol
• Exact Mass: 394.31
• IUPAC Name: N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-1-methylpiperidin-4-amine
• SMILES: CC1=CC(CNC2CCN(C)CC2)C(C(C)C)CC1Cc1nc2ccccc2[nH]1
• InChI: InChI=1S/C25H38N4/c1-17(2)22-14-19(15-25-27-23-7-5-6-8-24(23)28-25)18(3)13-20(22)16-26-21-9-11-29(4)12-10-21/h5-8,13,17,19-22,26H,9-12,14-16H2,1-4H3,(H,27,28)
• InChIKey: LTTQDJIJRUAKOZ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 43.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.61
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-1-methylpiperidin-4-amine?

The IUPAC name of N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-1-methylpiperidin-4-amine (CID 162798741) is N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-1-methylpiperidin-4-amine.

What is the SMILES notation for N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-1-methylpiperidin-4-amine?

The canonical SMILES for N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-1-methylpiperidin-4-amine is CC1=CC(CNC2CCN(C)CC2)C(C(C)C)CC1Cc1nc2ccccc2[nH]1.

What is the InChIKey of N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-1-methylpiperidin-4-amine?

The InChIKey is LTTQDJIJRUAKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4/c1-17(2)22-14-19(15-25-27-23-7-5-6-8-24(23)28-25)18(3)13-20(22)16-26-21-9-11-29(4)12-10-21/h5-8,13,17,19-22,26H,9-12,14-16H2,1-4H3,(H,27,28).

What are the key properties of N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-1-methylpiperidin-4-amine?

N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-1-methylpiperidin-4-amine has a molecular weight of 394.61 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 162798741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).