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

C16H19N2O4- — CID 6990965

IUPAC2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
SMILESO=C(CC(=O)NC1CCCCC1)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C16H20N2O4/c19-14(17-11-6-2-1-3-7-11)10-15(20)18-13-9-5-4-8-12(13)16(21)22/h4-5,8-9,11H,1-3,6-7,10H2,(H,17,19)(H,18,20)(H,21,22)/p-1
InChIKeyDFZHQVDKRMPUCG-UHFFFAOYSA-M
MW303.34 g/mol
LogP0.83
Rot. Bonds5

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

2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate (PubChem CID 6990965) has the molecular formula C16H19N2O4- and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Name2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
PubChem CID6990965
Molecular FormulaC16H19N2O4-
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
SMILESO=C(CC(=O)NC1CCCCC1)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C16H20N2O4/c19-14(17-11-6-2-1-3-7-11)10-15(20)18-13-9-5-4-8-12(13)16(21)22/h4-5,8-9,11H,1-3,6-7,10H2,(H,17,19)(H,18,20)(H,21,22)/p-1
InChIKeyDFZHQVDKRMPUCG-UHFFFAOYSA-M
XLogP0.83
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.83
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 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942633
N-cyclohexyl-N'-(2-methylphenyl)propanediamide
CID 108942579
N'-(2-chlorophenyl)-N-cyclopentylpropanediamide
CID 108942228
5-[2-(cyclohexylcarbamoyl)anilino]-5-oxopentanoic acid
CID 4949663
2-[[(1R,2S)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
CID 6940402
N-cyclopentyl-N'-(2-propan-2-yloxyphenyl)propanediamide
CID 108942247
2-[[3-(ethylamino)-3-oxopropanoyl]amino]benzoate
CID 3574858
2-[(2-cyclohexylacetyl)amino]-N-cyclopropylbenzamide
CID 34280929
2-[[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl]amino]-N-cyclopropylbenzamide
CID 18144272
2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-cyclopentylbenzamide
CID 8583632
N-cycloheptyl-N'-cyclopentylpropanediamide
CID 108942189
2-[(2-sulfanylacetyl)amino]benzoate
CID 59656799

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate (CID 6990965) is 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate is O=C(CC(=O)NC1CCCCC1)Nc1ccccc1C(=O)[O-].
What is the InChIKey of 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate?
The InChIKey is DFZHQVDKRMPUCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20N2O4/c19-14(17-11-6-2-1-3-7-11)10-15(20)18-13-9-5-4-8-12(13)16(21)22/h4-5,8-9,11H,1-3,6-7,10H2,(H,17,19)(H,18,20)(H,21,22)/p-1.
What are the key properties of 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate?
2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate has a molecular weight of 303.34 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 6990965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).