[1-(3-chloroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate

C16H20ClNO3 — CID 3650521

IUPAC[1-(3-chloroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
SMILESCC(OC(=O)C1CCCCC1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H20ClNO3/c1-11(21-16(20)12-6-3-2-4-7-12)15(19)18-14-9-5-8-13(17)10-14/h5,8-12H,2-4,6-7H2,1H3,(H,18,19)
InChIKeyUSTMUFJIZKQLPD-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.79
Rot. Bonds4

About [1-(3-chloroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate

[1-(3-chloroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate (PubChem CID 3650521) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is [1-(3-chloroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[1-(3-chloroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
PubChem CID3650521
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name[1-(3-chloroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
SMILESCC(OC(=O)C1CCCCC1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H20ClNO3/c1-11(21-16(20)12-6-3-2-4-7-12)15(19)18-14-9-5-8-13(17)10-14/h5,8-12H,2-4,6-7H2,1H3,(H,18,19)
InChIKeyUSTMUFJIZKQLPD-UHFFFAOYSA-N
XLogP3.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,3-Dichloroanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 2355464
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2431096
[2-(3-Chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 3966473
(2-Anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate
CID 4620225
[2-(3-Chloro-4-methylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863733
[1-(3,5-Dichloroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 24686379
1-(4-Fluoroanilino)-1-oxopropan-2-yl cyclohexylacetate
CID 24979310
[2-(2-Methylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 1690080
[2-(4-Methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2335004
[2-(5-Chloro-2-methylanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2335922
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2355202
[2-(4-Ethylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2356404

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate?
The IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate (CID 3650521) is [1-(3-chloroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate.
What is the SMILES notation for [1-(3-chloroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate?
The canonical SMILES for [1-(3-chloroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate is CC(OC(=O)C1CCCCC1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [1-(3-chloroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate?
The InChIKey is USTMUFJIZKQLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-11(21-16(20)12-6-3-2-4-7-12)15(19)18-14-9-5-8-13(17)10-14/h5,8-12H,2-4,6-7H2,1H3,(H,18,19).
What are the key properties of [1-(3-chloroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate?
[1-(3-chloroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate has a molecular weight of 309.79 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 3650521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).