3-bromo-N-cyclohexyl-4-hexoxy-N-methylbenzamide

C20H30BrNO2 — CID 4959507

IUPAC3-bromo-N-cyclohexyl-4-hexoxy-N-methylbenzamide
SMILESCCCCCCOc1ccc(C(=O)N(C)C2CCCCC2)cc1Br
InChIInChI=1S/C20H30BrNO2/c1-3-4-5-9-14-24-19-13-12-16(15-18(19)21)20(23)22(2)17-10-7-6-8-11-17/h12-13,15,17H,3-11,14H2,1-2H3
InChIKeyMBOQFDNQRLMPGN-UHFFFAOYSA-N
MW396.37 g/mol
LogP5.81
Rot. Bonds8

About 3-bromo-N-cyclohexyl-4-hexoxy-N-methylbenzamide

3-bromo-N-cyclohexyl-4-hexoxy-N-methylbenzamide (PubChem CID 4959507) has the molecular formula C20H30BrNO2 and a molecular weight of 396.37 g/mol. Its IUPAC name is 3-bromo-N-cyclohexyl-4-hexoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-cyclohexyl-4-hexoxy-N-methylbenzamide
PubChem CID4959507
Molecular FormulaC20H30BrNO2
Molecular Weight396.37 g/mol
Exact Mass395.15
IUPAC Name3-bromo-N-cyclohexyl-4-hexoxy-N-methylbenzamide
SMILESCCCCCCOc1ccc(C(=O)N(C)C2CCCCC2)cc1Br
InChIInChI=1S/C20H30BrNO2/c1-3-4-5-9-14-24-19-13-12-16(15-18(19)21)20(23)22(2)17-10-7-6-8-11-17/h12-13,15,17H,3-11,14H2,1-2H3
InChIKeyMBOQFDNQRLMPGN-UHFFFAOYSA-N
XLogP5.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-N-methyl-4-pentoxybenzamide
CID 112760417
3-bromo-N-cyclohexyl-4-propoxybenzamide
CID 17342733
3-bromo-N-[(cyclohexanecarbonylamino)carbamothioyl]-4-hexoxybenzamide
CID 4959943
N-methyl-N-piperidin-4-yl-3,4-dipropoxybenzamide
CID 119443973
3,4-dibutoxy-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 119552125
3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide
CID 17231880
3-bromo-N-cyclohexyl-N-methylbenzamide
CID 19166286
1-(3-bromo-4-propoxyphenyl)nonan-1-one
CID 104657071
4-butoxy-3-methoxy-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 134046921
7-bicyclo[4.1.0]heptanyl-(3-bromo-4-propoxyphenyl)methanone
CID 104657025
1-(3-bromo-4-dodecoxyphenyl)-3-cyclopenta-2,4-dien-1-ylpropane-1,3-dione
CID 122217012
3-bromo-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-propoxybenzamide
CID 17342762

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-cyclohexyl-4-hexoxy-N-methylbenzamide?
The IUPAC name of 3-bromo-N-cyclohexyl-4-hexoxy-N-methylbenzamide (CID 4959507) is 3-bromo-N-cyclohexyl-4-hexoxy-N-methylbenzamide.
What is the SMILES notation for 3-bromo-N-cyclohexyl-4-hexoxy-N-methylbenzamide?
The canonical SMILES for 3-bromo-N-cyclohexyl-4-hexoxy-N-methylbenzamide is CCCCCCOc1ccc(C(=O)N(C)C2CCCCC2)cc1Br.
What is the InChIKey of 3-bromo-N-cyclohexyl-4-hexoxy-N-methylbenzamide?
The InChIKey is MBOQFDNQRLMPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrNO2/c1-3-4-5-9-14-24-19-13-12-16(15-18(19)21)20(23)22(2)17-10-7-6-8-11-17/h12-13,15,17H,3-11,14H2,1-2H3.
What are the key properties of 3-bromo-N-cyclohexyl-4-hexoxy-N-methylbenzamide?
3-bromo-N-cyclohexyl-4-hexoxy-N-methylbenzamide has a molecular weight of 396.37 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-cyclohexyl-4-hexoxy-N-methylbenzamide is sourced from PubChem (CID 4959507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).