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

C17H22N2O4 — CID 108942635

IUPACmethyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C17H22N2O4/c1-23-17(22)12-7-9-14(10-8-12)19-16(21)11-15(20)18-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,18,20)(H,19,21)
InChIKeyLZIIWJDICJWJIF-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.25
Rot. Bonds5

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

methyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate (PubChem CID 108942635) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
PubChem CID108942635
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namemethyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C17H22N2O4/c1-23-17(22)12-7-9-14(10-8-12)19-16(21)11-15(20)18-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,18,20)(H,19,21)
InChIKeyLZIIWJDICJWJIF-UHFFFAOYSA-N
XLogP2.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.25
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

N-cycloheptyl-N'-(4-ethylphenyl)propanediamide
CID 108951571
methyl 4-[[3-(cycloheptylamino)-3-oxopropyl]amino]benzoate
CID 109031506
methyl 4-[[2-[5-(cyclohexylamino)-5-oxopentanoyl]oxyacetyl]amino]benzoate
CID 9067659
methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942636
N'-(4-chlorophenyl)-N-cyclohexylpropanediamide
CID 108942605
N-cyclohexyl-N'-(4-propan-2-yloxyphenyl)propanediamide
CID 108942623
N'-(4-bromophenyl)-N-cyclopentylpropanediamide
CID 108942239
N-cyclopentyl-N'-(4-propan-2-yloxyphenyl)propanediamide
CID 108942248
methyl 4-[[3-(cycloheptylcarbamoyl)benzoyl]amino]benzoate
CID 109056131
N'-(3-chloro-4-methoxyphenyl)-N-cyclohexylpropanediamide
CID 108942612
N'-(3-chloro-4-methoxyphenyl)-N-cycloheptylpropanediamide
CID 108951592
methyl 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942633

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate (CID 108942635) is methyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CC(=O)NC2CCCCC2)cc1.
What is the InChIKey of methyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate?
The InChIKey is LZIIWJDICJWJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-23-17(22)12-7-9-14(10-8-12)19-16(21)11-15(20)18-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,18,20)(H,19,21).
What are the key properties of methyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate?
methyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate has a molecular weight of 318.37 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108942635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).