Trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide

C₂₁H₃₃NO₃ — CID 100707392

About Trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide

Trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide (PubChem CID 100707392) has the molecular formula C₂₁H₃₃NO₃ and a molecular weight of 347.50 g/mol. Its IUPAC name is trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: Trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
• PubChem CID: 100707392
• Molecular Formula: C₂₁H₃₃NO₃
• Molecular Weight: 347.50 g/mol
• Exact Mass: 347.25
• IUPAC Name: trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
• SMILES: CCCCOc1c(C)cc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)cc1C
• InChI: InChI=1S/C21H33NO3/c1-6-7-11-25-19-16(3)12-18(13-17(19)4)22-20(23)21(24-5)10-8-9-15(2)14-21/h12-13,15H,6-11,14H2,1-5H3,(H,22,23)/t15-,21+/m1/s1
• InChIKey: KXIICYHDOIYNET-VFNWGFHPSA-N
• XLogP: 5.02
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	347.50
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide?

The IUPAC name of Trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide (CID 100707392) is trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide.

What is the SMILES notation for Trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide?

The canonical SMILES for Trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide is CCCCOc1c(C)cc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)cc1C.

What is the InChIKey of Trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide?

The InChIKey is KXIICYHDOIYNET-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H33NO3/c1-6-7-11-25-19-16(3)12-18(13-17(19)4)22-20(23)21(24-5)10-8-9-15(2)14-21/h12-13,15H,6-11,14H2,1-5H3,(H,22,23)/t15-,21+/m1/s1.

What are the key properties of Trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide?

Trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide has a molecular weight of 347.50 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 100707392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 100707392 — identifiers, structure, computed properties (public domain)

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