diethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate

C14H17ClN2O5 — CID 110495007

IUPACdiethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate
SMILESCCOC(=O)C(NC(=O)Nc1cccc(Cl)c1)C(=O)OCC
InChIInChI=1S/C14H17ClN2O5/c1-3-21-12(18)11(13(19)22-4-2)17-14(20)16-10-7-5-6-9(15)8-10/h5-8,11H,3-4H2,1-2H3,(H2,16,17,20)
InChIKeyCXVADCXEJOSBHJ-UHFFFAOYSA-N
MW328.75 g/mol
LogP1.96
Rot. Bonds6

About diethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate

diethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate (PubChem CID 110495007) has the molecular formula C14H17ClN2O5 and a molecular weight of 328.75 g/mol. Its IUPAC name is diethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate
PubChem CID110495007
Molecular FormulaC14H17ClN2O5
Molecular Weight328.75 g/mol
Exact Mass328.08
IUPAC Namediethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate
SMILESCCOC(=O)C(NC(=O)Nc1cccc(Cl)c1)C(=O)OCC
InChIInChI=1S/C14H17ClN2O5/c1-3-21-12(18)11(13(19)22-4-2)17-14(20)16-10-7-5-6-9(15)8-10/h5-8,11H,3-4H2,1-2H3,(H2,16,17,20)
InChIKeyCXVADCXEJOSBHJ-UHFFFAOYSA-N
XLogP1.96
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(3-chlorophenyl)carbamoylamino]carbamate
CID 5227471
1-[(2R)-butan-2-yl]-3-(3-chlorophenyl)urea
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2-[(3-chlorophenyl)carbamoylamino]pentanoic acid
CID 43631122
1-(3-chlorophenyl)-3-(3-oxopentan-2-yl)urea
CID 64993875
ethyl 2-[(3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537666
ethyl 2-(3-chloroanilino)prop-2-enoate
CID 150837034
1-(3-chlorophenyl)-3-(1-methoxypropan-2-yl)urea
CID 24528797
ethyl (3-chlorophenyl)carbamothioylsulfanylformate
CID 3032749
1-(3-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]urea
CID 94841868
ethyl 2-[(3-chlorophenyl)carbamoylamino]benzoate
CID 707725
1-(3-chlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea
CID 4037249
ethyl 2-(3-chloroanilino)-3-methylbutanoate
CID 61317893

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate?
The IUPAC name of diethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate (CID 110495007) is diethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate.
What is the SMILES notation for diethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate?
The canonical SMILES for diethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate is CCOC(=O)C(NC(=O)Nc1cccc(Cl)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate?
The InChIKey is CXVADCXEJOSBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O5/c1-3-21-12(18)11(13(19)22-4-2)17-14(20)16-10-7-5-6-9(15)8-10/h5-8,11H,3-4H2,1-2H3,(H2,16,17,20).
What are the key properties of diethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate?
diethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate has a molecular weight of 328.75 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate is sourced from PubChem (CID 110495007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).