(3-methoxycyclohexyl) 4-anilinobutanoate

C17H25NO3 — CID 60782216

IUPAC(3-methoxycyclohexyl) 4-anilinobutanoate
SMILESCOC1CCCC(OC(=O)CCCNc2ccccc2)C1
InChIInChI=1S/C17H25NO3/c1-20-15-9-5-10-16(13-15)21-17(19)11-6-12-18-14-7-3-2-4-8-14/h2-4,7-8,15-16,18H,5-6,9-13H2,1H3
InChIKeyTXOAMUBAOUHNIZ-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.38
Rot. Bonds7

About (3-methoxycyclohexyl) 4-anilinobutanoate

(3-methoxycyclohexyl) 4-anilinobutanoate (PubChem CID 60782216) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (3-methoxycyclohexyl) 4-anilinobutanoate.

Molecular Properties

Compound Name(3-methoxycyclohexyl) 4-anilinobutanoate
PubChem CID60782216
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(3-methoxycyclohexyl) 4-anilinobutanoate
SMILESCOC1CCCC(OC(=O)CCCNc2ccccc2)C1
InChIInChI=1S/C17H25NO3/c1-20-15-9-5-10-16(13-15)21-17(19)11-6-12-18-14-7-3-2-4-8-14/h2-4,7-8,15-16,18H,5-6,9-13H2,1H3
InChIKeyTXOAMUBAOUHNIZ-UHFFFAOYSA-N
XLogP3.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclobutyl 3-anilinopropanoate
CID 62217585
(3-methoxycyclohexyl) 4-ethoxybutanoate
CID 78885793
(3-methoxycyclohexyl) 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 86920097
cycloheptyl 2-anilinoacetate
CID 61303915
[(1S,3R)-3-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate
CID 139079563
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
2-(2-methoxyethoxy)ethyl 4-anilinobutanoate
CID 104563449
methyl 2-[2-[(3-methoxycyclohexyl)oxymethyl]phenyl]acetate
CID 115460772
(3-methoxycyclohexyl) 2,3-difluorobenzoate
CID 62867405
4-anilinobutanamide
CID 67066705
cyclododecyl 4-phenylbutanoate
CID 23159480
2-methylbut-3-en-2-yl 4-anilinobutanoate
CID 67953027

Frequently Asked Questions

What is the IUPAC name of (3-methoxycyclohexyl) 4-anilinobutanoate?
The IUPAC name of (3-methoxycyclohexyl) 4-anilinobutanoate (CID 60782216) is (3-methoxycyclohexyl) 4-anilinobutanoate.
What is the SMILES notation for (3-methoxycyclohexyl) 4-anilinobutanoate?
The canonical SMILES for (3-methoxycyclohexyl) 4-anilinobutanoate is COC1CCCC(OC(=O)CCCNc2ccccc2)C1.
What is the InChIKey of (3-methoxycyclohexyl) 4-anilinobutanoate?
The InChIKey is TXOAMUBAOUHNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-20-15-9-5-10-16(13-15)21-17(19)11-6-12-18-14-7-3-2-4-8-14/h2-4,7-8,15-16,18H,5-6,9-13H2,1H3.
What are the key properties of (3-methoxycyclohexyl) 4-anilinobutanoate?
(3-methoxycyclohexyl) 4-anilinobutanoate has a molecular weight of 291.39 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycyclohexyl) 4-anilinobutanoate is sourced from PubChem (CID 60782216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).