1-(3-bromo-2-methylphenoxy)-N-methoxy-N-methylcyclohexane-1-carboxamide

C16H22BrNO3 — CID 170529736

IUPAC1-(3-bromo-2-methylphenoxy)-N-methoxy-N-methylcyclohexane-1-carboxamide
SMILESCON(C)C(=O)C1(Oc2cccc(Br)c2C)CCCCC1
InChIInChI=1S/C16H22BrNO3/c1-12-13(17)8-7-9-14(12)21-16(10-5-4-6-11-16)15(19)18(2)20-3/h7-9H,4-6,10-11H2,1-3H3
InChIKeySDZFFXCYNYVAQO-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.86
Rot. Bonds4

About 1-(3-bromo-2-methylphenoxy)-N-methoxy-N-methylcyclohexane-1-carboxamide

1-(3-bromo-2-methylphenoxy)-N-methoxy-N-methylcyclohexane-1-carboxamide (PubChem CID 170529736) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenoxy)-N-methoxy-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenoxy)-N-methoxy-N-methylcyclohexane-1-carboxamide
PubChem CID170529736
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name1-(3-bromo-2-methylphenoxy)-N-methoxy-N-methylcyclohexane-1-carboxamide
SMILESCON(C)C(=O)C1(Oc2cccc(Br)c2C)CCCCC1
InChIInChI=1S/C16H22BrNO3/c1-12-13(17)8-7-9-14(12)21-16(10-5-4-6-11-16)15(19)18(2)20-3/h7-9H,4-6,10-11H2,1-3H3
InChIKeySDZFFXCYNYVAQO-UHFFFAOYSA-N
XLogP3.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(3-bromo-2-methylphenoxy)-N-methoxy-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 1-(3-bromo-2-methylphenoxy)-N-methoxy-N-methylcyclohexane-1-carboxamide (CID 170529736) is 1-(3-bromo-2-methylphenoxy)-N-methoxy-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-(3-bromo-2-methylphenoxy)-N-methoxy-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 1-(3-bromo-2-methylphenoxy)-N-methoxy-N-methylcyclohexane-1-carboxamide is CON(C)C(=O)C1(Oc2cccc(Br)c2C)CCCCC1.
What is the InChIKey of 1-(3-bromo-2-methylphenoxy)-N-methoxy-N-methylcyclohexane-1-carboxamide?
The InChIKey is SDZFFXCYNYVAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-12-13(17)8-7-9-14(12)21-16(10-5-4-6-11-16)15(19)18(2)20-3/h7-9H,4-6,10-11H2,1-3H3.
What are the key properties of 1-(3-bromo-2-methylphenoxy)-N-methoxy-N-methylcyclohexane-1-carboxamide?
1-(3-bromo-2-methylphenoxy)-N-methoxy-N-methylcyclohexane-1-carboxamide has a molecular weight of 356.26 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenoxy)-N-methoxy-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 170529736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).