methyl 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate

C17H22N2O4 — CID 108942633

IUPACmethyl 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CC(=O)NC1CCCCC1
InChIInChI=1S/C17H22N2O4/c1-23-17(22)13-9-5-6-10-14(13)19-16(21)11-15(20)18-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,18,20)(H,19,21)
InChIKeyIHKBCGHDSRKWNO-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.25
Rot. Bonds5

About methyl 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate

methyl 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate (PubChem CID 108942633) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
PubChem CID108942633
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namemethyl 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CC(=O)NC1CCCCC1
InChIInChI=1S/C17H22N2O4/c1-23-17(22)13-9-5-6-10-14(13)19-16(21)11-15(20)18-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,18,20)(H,19,21)
InChIKeyIHKBCGHDSRKWNO-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

2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 6990965
N-cyclohexyl-N'-(2-methylphenyl)propanediamide
CID 108942579
methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]benzoate
CID 40706173
methyl 2-[[2-(cyclopropylcarbamoylamino)acetyl]amino]benzoate
CID 112999833
N'-(2-chlorophenyl)-N-cyclopentylpropanediamide
CID 108942228
ethyl 2-[[2-(cyclohexylcarbamoylamino)acetyl]amino]benzoate
CID 113001757
methyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942635
ethyl 2-(cycloheptylcarbamoylamino)benzoate
CID 108990696
N-cyclopentyl-N'-(2-propan-2-yloxyphenyl)propanediamide
CID 108942247
methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942636
methyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178227
[2-(cyclopentylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7671223

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate (CID 108942633) is methyl 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CC(=O)NC1CCCCC1.
What is the InChIKey of methyl 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate?
The InChIKey is IHKBCGHDSRKWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-23-17(22)13-9-5-6-10-14(13)19-16(21)11-15(20)18-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,18,20)(H,19,21).
What are the key properties of methyl 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate?
methyl 2-[[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 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108942633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).