4-butyl-N-methoxy-N-methylcyclohexane-1-carboxamide

C13H25NO2 — CID 60644673

IUPAC4-butyl-N-methoxy-N-methylcyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)N(C)OC)CC1
InChIInChI=1S/C13H25NO2/c1-4-5-6-11-7-9-12(10-8-11)13(15)14(2)16-3/h11-12H,4-10H2,1-3H3
InChIKeyFOBSOEYSPXYYIC-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.00
Rot. Bonds5

About 4-butyl-N-methoxy-N-methylcyclohexane-1-carboxamide

4-butyl-N-methoxy-N-methylcyclohexane-1-carboxamide (PubChem CID 60644673) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-butyl-N-methoxy-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-butyl-N-methoxy-N-methylcyclohexane-1-carboxamide
PubChem CID60644673
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name4-butyl-N-methoxy-N-methylcyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)N(C)OC)CC1
InChIInChI=1S/C13H25NO2/c1-4-5-6-11-7-9-12(10-8-11)13(15)14(2)16-3/h11-12H,4-10H2,1-3H3
InChIKeyFOBSOEYSPXYYIC-UHFFFAOYSA-N
XLogP3.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-methoxy-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-butyl-N-methoxy-N-methylcyclohexane-1-carboxamide (CID 60644673) is 4-butyl-N-methoxy-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-butyl-N-methoxy-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-butyl-N-methoxy-N-methylcyclohexane-1-carboxamide is CCCCC1CCC(C(=O)N(C)OC)CC1.
What is the InChIKey of 4-butyl-N-methoxy-N-methylcyclohexane-1-carboxamide?
The InChIKey is FOBSOEYSPXYYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-5-6-11-7-9-12(10-8-11)13(15)14(2)16-3/h11-12H,4-10H2,1-3H3.
What are the key properties of 4-butyl-N-methoxy-N-methylcyclohexane-1-carboxamide?
4-butyl-N-methoxy-N-methylcyclohexane-1-carboxamide has a molecular weight of 227.35 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-methoxy-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 60644673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).