methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate

C16H22ClNO2 — CID 43784631

IUPACmethyl 4-chloro-3-(1-cyclohexylethylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(C)C2CCCCC2)c1
InChIInChI=1S/C16H22ClNO2/c1-11(12-6-4-3-5-7-12)18-15-10-13(16(19)20-2)8-9-14(15)17/h8-12,18H,3-7H2,1-2H3
InChIKeyMESBIQJOFKPVOY-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.51
Rot. Bonds4

About methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate

methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate (PubChem CID 43784631) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-(1-cyclohexylethylamino)benzoate
PubChem CID43784631
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Namemethyl 4-chloro-3-(1-cyclohexylethylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(C)C2CCCCC2)c1
InChIInChI=1S/C16H22ClNO2/c1-11(12-6-4-3-5-7-12)18-15-10-13(16(19)20-2)8-9-14(15)17/h8-12,18H,3-7H2,1-2H3
InChIKeyMESBIQJOFKPVOY-UHFFFAOYSA-N
XLogP4.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(1-cyclopentylethylamino)-3-methylbenzoate
CID 63445570
4-chloro-3-(1-cyclopropylethylamino)-N-methylbenzamide
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methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942636
methyl 4-chloro-3-(3-methylpentan-2-ylamino)benzoate
CID 43714697
methyl 4-chloro-3-(cyclopentylmethylamino)benzoate
CID 63442225
2,4,5-trichloro-N-(1-cyclohexylethyl)aniline
CID 63419239
methyl 4-chloro-3-(pentan-3-ylamino)benzoate
CID 43714787
methyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
CID 108992903
3-(1-cyclopentylethylamino)-4-methoxybenzamide
CID 62632996
methyl 4-chloro-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzoate
CID 43714756
3-amino-4-chloro-N-[(1R)-1-cycloheptylethyl]benzamide
CID 81392061
methyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate
CID 110861821

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate?
The IUPAC name of methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate (CID 43784631) is methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate.
What is the SMILES notation for methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate?
The canonical SMILES for methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate is COC(=O)c1ccc(Cl)c(NC(C)C2CCCCC2)c1.
What is the InChIKey of methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate?
The InChIKey is MESBIQJOFKPVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-11(12-6-4-3-5-7-12)18-15-10-13(16(19)20-2)8-9-14(15)17/h8-12,18H,3-7H2,1-2H3.
What are the key properties of methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate?
methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate has a molecular weight of 295.81 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate is sourced from PubChem (CID 43784631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).