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

C23H35N3 — CID 71693164

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

N-[[(1S,4S,6S)-3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine (PubChem CID 71693164) has the molecular formula C23H35N3 and a molecular weight of 353.55 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]propan-2-amine.

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]propan-2-amine
• PubChem CID: 71693164
• Molecular Formula: C23H35N3
• Molecular Weight: 353.55 g/mol
• Exact Mass: 353.28
• 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]propan-2-amine
• SMILES: CC1=C[C@@H](CNC(C)C)[C@H](C(C)C)C[C@H]1Cc1nc2c(C)cccc2[nH]1
• InChI: InChI=1S/C23H35N3/c1-14(2)20-11-18(17(6)10-19(20)13-24-15(3)4)12-22-25-21-9-7-8-16(5)23(21)26-22/h7-10,14-15,18-20,24H,11-13H2,1-6H3,(H,25,26)/t18-,19-,20-/m0/s1
• InChIKey: YKRVTFSBFKRAFD-UFYCRDLUSA-N
• XLogP: 5.27
• TPSA: 40.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	353.55
LogP ≤ 5	5.27
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]propan-2-amine?

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]propan-2-amine (CID 71693164) is N-[[(1S,4S,6S)-3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine.

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]propan-2-amine?

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]propan-2-amine is CC1=C[C@@H](CNC(C)C)[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]propan-2-amine?

The InChIKey is YKRVTFSBFKRAFD-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H35N3/c1-14(2)20-11-18(17(6)10-19(20)13-24-15(3)4)12-22-25-21-9-7-8-16(5)23(21)26-22/h7-10,14-15,18-20,24H,11-13H2,1-6H3,(H,25,26)/t18-,19-,20-/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]propan-2-amine?

N-[[(1S,4S,6S)-3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine has a molecular weight of 353.55 g/mol, XLogP of 5.27, 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]propan-2-amine is sourced from PubChem (CID 71693164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).