N-[(2-methoxyphenyl)methyl]-1-[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine

C28H37N3O — CID 78150202

About N-[(2-methoxyphenyl)methyl]-1-[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine

N-[(2-methoxyphenyl)methyl]-1-[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine (PubChem CID 78150202) has the molecular formula C28H37N3O and a molecular weight of 431.62 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-1-[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine.

Molecular Properties

• Compound Name: N-[(2-methoxyphenyl)methyl]-1-[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine
• PubChem CID: 78150202
• Molecular Formula: C28H37N3O
• Molecular Weight: 431.62 g/mol
• Exact Mass: 431.29
• IUPAC Name: N-[(2-methoxyphenyl)methyl]-1-[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine
• SMILES: COc1ccccc1CNCC1C=C(C)C(Cc2nc3c(C)cccc3[nH]2)CC1C(C)C
• InChI: InChI=1S/C28H37N3O/c1-18(2)24-14-22(15-27-30-25-11-8-9-19(3)28(25)31-27)20(4)13-23(24)17-29-16-21-10-6-7-12-26(21)32-5/h6-13,18,22-24,29H,14-17H2,1-5H3,(H,30,31)
• InChIKey: QZAHHAWLSCJGOO-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 49.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.62
LogP ≤ 5	6.07
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-[(2-methoxyphenyl)methyl]-1-[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine?

The IUPAC name of N-[(2-methoxyphenyl)methyl]-1-[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine (CID 78150202) is N-[(2-methoxyphenyl)methyl]-1-[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine.

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

The canonical SMILES for N-[(2-methoxyphenyl)methyl]-1-[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine is COc1ccccc1CNCC1C=C(C)C(Cc2nc3c(C)cccc3[nH]2)CC1C(C)C.

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

The InChIKey is QZAHHAWLSCJGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O/c1-18(2)24-14-22(15-27-30-25-11-8-9-19(3)28(25)31-27)20(4)13-23(24)17-29-16-21-10-6-7-12-26(21)32-5/h6-13,18,22-24,29H,14-17H2,1-5H3,(H,30,31).

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

N-[(2-methoxyphenyl)methyl]-1-[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine has a molecular weight of 431.62 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-methoxyphenyl)methyl]-1-[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine is sourced from PubChem (CID 78150202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).