(3-methoxycyclohexyl) 3-[(2,4-difluorobenzoyl)amino]propanoate

C17H21F2NO4 — CID 86920097

IUPAC(3-methoxycyclohexyl) 3-[(2,4-difluorobenzoyl)amino]propanoate
SMILESCOC1CCCC(OC(=O)CCNC(=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C17H21F2NO4/c1-23-12-3-2-4-13(10-12)24-16(21)7-8-20-17(22)14-6-5-11(18)9-15(14)19/h5-6,9,12-13H,2-4,7-8,10H2,1H3,(H,20,22)
InChIKeyBZIPXPJHERTJCG-UHFFFAOYSA-N
MW341.35 g/mol
LogP2.59
Rot. Bonds6

About (3-methoxycyclohexyl) 3-[(2,4-difluorobenzoyl)amino]propanoate

(3-methoxycyclohexyl) 3-[(2,4-difluorobenzoyl)amino]propanoate (PubChem CID 86920097) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is (3-methoxycyclohexyl) 3-[(2,4-difluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name(3-methoxycyclohexyl) 3-[(2,4-difluorobenzoyl)amino]propanoate
PubChem CID86920097
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Name(3-methoxycyclohexyl) 3-[(2,4-difluorobenzoyl)amino]propanoate
SMILESCOC1CCCC(OC(=O)CCNC(=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C17H21F2NO4/c1-23-12-3-2-4-13(10-12)24-16(21)7-8-20-17(22)14-6-5-11(18)9-15(14)19/h5-6,9,12-13H,2-4,7-8,10H2,1H3,(H,20,22)
InChIKeyBZIPXPJHERTJCG-UHFFFAOYSA-N
XLogP2.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methoxycyclohexyl) 4-fluoro-2-methylbenzoate
CID 113268638
N-[2-(cycloheptylamino)ethyl]-2,4-difluorobenzamide
CID 78960880
N-[2-(cycloheptylamino)ethyl]-2,4-difluorobenzamide;hydrochloride
CID 119620646
N-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-2,4-difluorobenzamide
CID 51192558
N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 51220458
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 30317027
N-[2-[[cyclohexyl(methyl)sulfamoyl]amino]ethyl]-2,4-difluorobenzamide
CID 51130080
(3-methoxycyclohexyl) 2,3-difluorobenzoate
CID 62867405
(4-bromophenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 24656466
N-cyclobutyl-2,4-difluorobenzamide
CID 70247338
N-[4-(cyclopentylamino)-4-oxobutyl]-2,4-difluorobenzamide
CID 17487252
2,4-difluoro-N-[3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]benzamide
CID 86920465

Frequently Asked Questions

What is the IUPAC name of (3-methoxycyclohexyl) 3-[(2,4-difluorobenzoyl)amino]propanoate?
The IUPAC name of (3-methoxycyclohexyl) 3-[(2,4-difluorobenzoyl)amino]propanoate (CID 86920097) is (3-methoxycyclohexyl) 3-[(2,4-difluorobenzoyl)amino]propanoate.
What is the SMILES notation for (3-methoxycyclohexyl) 3-[(2,4-difluorobenzoyl)amino]propanoate?
The canonical SMILES for (3-methoxycyclohexyl) 3-[(2,4-difluorobenzoyl)amino]propanoate is COC1CCCC(OC(=O)CCNC(=O)c2ccc(F)cc2F)C1.
What is the InChIKey of (3-methoxycyclohexyl) 3-[(2,4-difluorobenzoyl)amino]propanoate?
The InChIKey is BZIPXPJHERTJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO4/c1-23-12-3-2-4-13(10-12)24-16(21)7-8-20-17(22)14-6-5-11(18)9-15(14)19/h5-6,9,12-13H,2-4,7-8,10H2,1H3,(H,20,22).
What are the key properties of (3-methoxycyclohexyl) 3-[(2,4-difluorobenzoyl)amino]propanoate?
(3-methoxycyclohexyl) 3-[(2,4-difluorobenzoyl)amino]propanoate has a molecular weight of 341.35 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycyclohexyl) 3-[(2,4-difluorobenzoyl)amino]propanoate is sourced from PubChem (CID 86920097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).