N-[[(1S,4S,6S)-3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclobutanamine

C24H35N3 — CID 75536166

About N-[[(1S,4S,6S)-3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclobutanamine

N-[[(1S,4S,6S)-3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclobutanamine (PubChem CID 75536166) has the molecular formula C24H35N3 and a molecular weight of 365.57 g/mol. Its IUPAC name is N-[[(1S,4S,6S)-3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclobutanamine.

Molecular Properties

• Compound Name: N-[[(1S,4S,6S)-3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclobutanamine
• PubChem CID: 75536166
• Molecular Formula: C24H35N3
• Molecular Weight: 365.57 g/mol
• Exact Mass: 365.28
• IUPAC Name: N-[[(1S,4S,6S)-3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclobutanamine
• SMILES: CC1=C[C@@H](CNC2CCC2)[C@H](C(C)C)C[C@H]1Cc1nc2c(C)cccc2[nH]1
• InChI: InChI=1S/C24H35N3/c1-15(2)21-12-18(17(4)11-19(21)14-25-20-8-6-9-20)13-23-26-22-10-5-7-16(3)24(22)27-23/h5,7,10-11,15,18-21,25H,6,8-9,12-14H2,1-4H3,(H,26,27)/t18-,19-,21-/m0/s1
• InChIKey: HILXSGUSLUJUQM-ZJOUEHCJSA-N
• XLogP: 5.41
• TPSA: 40.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.57
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[(1S,4S,6S)-3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclobutanamine (CID 75536166) is N-[[(1S,4S,6S)-3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclobutanamine.

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

The canonical SMILES for N-[[(1S,4S,6S)-3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclobutanamine is CC1=C[C@@H](CNC2CCC2)[C@H](C(C)C)C[C@H]1Cc1nc2c(C)cccc2[nH]1.

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

The InChIKey is HILXSGUSLUJUQM-ZJOUEHCJSA-N. The full InChI is InChI=1S/C24H35N3/c1-15(2)21-12-18(17(4)11-19(21)14-25-20-8-6-9-20)13-23-26-22-10-5-7-16(3)24(22)27-23/h5,7,10-11,15,18-21,25H,6,8-9,12-14H2,1-4H3,(H,26,27)/t18-,19-,21-/m0/s1.

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

N-[[(1S,4S,6S)-3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclobutanamine has a molecular weight of 365.57 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,4S,6S)-3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclobutanamine is sourced from PubChem (CID 75536166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).