N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide

C22H31N3O — CID 71693064

About N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide

N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide (PubChem CID 71693064) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide
• PubChem CID: 71693064
• Molecular Formula: C22H31N3O
• Molecular Weight: 353.51 g/mol
• Exact Mass: 353.25
• IUPAC Name: N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@@H]1C=C(C)[C@H](Cc2nc3ccccc3n2C)C[C@H]1C(C)C
• InChI: InChI=1S/C22H31N3O/c1-14(2)19-11-17(15(3)10-18(19)13-23-16(4)26)12-22-24-20-8-6-7-9-21(20)25(22)5/h6-10,14,17-19H,11-13H2,1-5H3,(H,23,26)/t17-,18-,19-/m0/s1
• InChIKey: KBDAJXZXXKTACM-FHWLQOOXSA-N
• XLogP: 4.11
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.51
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
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-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide?

The IUPAC name of N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide (CID 71693064) is N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide.

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

The canonical SMILES for N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide is CC(=O)NC[C@@H]1C=C(C)[C@H](Cc2nc3ccccc3n2C)C[C@H]1C(C)C.

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

The InChIKey is KBDAJXZXXKTACM-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H31N3O/c1-14(2)19-11-17(15(3)10-18(19)13-23-16(4)26)12-22-24-20-8-6-7-9-21(20)25(22)5/h6-10,14,17-19H,11-13H2,1-5H3,(H,23,26)/t17-,18-,19-/m0/s1.

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

N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide has a molecular weight of 353.51 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide is sourced from PubChem (CID 71693064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).