[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate

C19H23F2NO4 — CID 18078141

IUPAC[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
SMILESCC(OC(=O)c1ccccc1OC(F)F)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C19H23F2NO4/c1-13(17(23)22-12-11-14-7-3-2-4-8-14)25-18(24)15-9-5-6-10-16(15)26-19(20)21/h5-7,9-10,13,19H,2-4,8,11-12H2,1H3,(H,22,23)
InChIKeyMCRPVRJRZSCPEQ-UHFFFAOYSA-N
MW367.39 g/mol
LogP3.84
Rot. Bonds8

About [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate

[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate (PubChem CID 18078141) has the molecular formula C19H23F2NO4 and a molecular weight of 367.39 g/mol. Its IUPAC name is [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
PubChem CID18078141
Molecular FormulaC19H23F2NO4
Molecular Weight367.39 g/mol
Exact Mass367.16
IUPAC Name[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
SMILESCC(OC(=O)c1ccccc1OC(F)F)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C19H23F2NO4/c1-13(17(23)22-12-11-14-7-3-2-4-8-14)25-18(24)15-9-5-6-10-16(15)26-19(20)21/h5-7,9-10,13,19H,2-4,8,11-12H2,1H3,(H,22,23)
InChIKeyMCRPVRJRZSCPEQ-UHFFFAOYSA-N
XLogP3.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477025
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate
CID 18272072
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7211569
2-(2-bromophenoxy)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 112777989
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066726
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 7807780
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 3882683
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7364710
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568062
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504788
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671540
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7484190

Frequently Asked Questions

What is the IUPAC name of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate?
The IUPAC name of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate (CID 18078141) is [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate.
What is the SMILES notation for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate?
The canonical SMILES for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate is CC(OC(=O)c1ccccc1OC(F)F)C(=O)NCCC1=CCCCC1.
What is the InChIKey of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate?
The InChIKey is MCRPVRJRZSCPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2NO4/c1-13(17(23)22-12-11-14-7-3-2-4-8-14)25-18(24)15-9-5-6-10-16(15)26-19(20)21/h5-7,9-10,13,19H,2-4,8,11-12H2,1H3,(H,22,23).
What are the key properties of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate?
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate has a molecular weight of 367.39 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate is sourced from PubChem (CID 18078141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).