methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate

C17H21ClN2O4 — CID 108942636

IUPACmethyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CC(=O)NC2CCCCC2)c1
InChIInChI=1S/C17H21ClN2O4/c1-24-17(23)11-7-8-13(18)14(9-11)20-16(22)10-15(21)19-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,19,21)(H,20,22)
InChIKeyBXWIPOZTYKBBID-UHFFFAOYSA-N
MW352.82 g/mol
LogP2.90
Rot. Bonds5

About methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate

methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate (PubChem CID 108942636) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
PubChem CID108942636
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Namemethyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CC(=O)NC2CCCCC2)c1
InChIInChI=1S/C17H21ClN2O4/c1-24-17(23)11-7-8-13(18)14(9-11)20-16(22)10-15(21)19-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,19,21)(H,20,22)
InChIKeyBXWIPOZTYKBBID-UHFFFAOYSA-N
XLogP2.90
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942635
methyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
CID 108992903
methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate
CID 43784631
methyl 4-chloro-3-[[3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate
CID 108943737
N'-(2-chlorophenyl)-N-cyclopentylpropanediamide
CID 108942228
methyl 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942633
methyl 4-chloro-3-(cyclopentylmethylamino)benzoate
CID 63442225
methyl 4-chloro-3-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113148972
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
methyl 4-chloro-3-[[2-(cyclopentylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109249854
N'-(3-chloro-4-methoxyphenyl)-N-cyclohexylpropanediamide
CID 108942612
N'-(3-chloro-4-methoxyphenyl)-N-cycloheptylpropanediamide
CID 108951592

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate (CID 108942636) is methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CC(=O)NC2CCCCC2)c1.
What is the InChIKey of methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate?
The InChIKey is BXWIPOZTYKBBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c1-24-17(23)11-7-8-13(18)14(9-11)20-16(22)10-15(21)19-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,19,21)(H,20,22).
What are the key properties of methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate?
methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate has a molecular weight of 352.82 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108942636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).