ethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate

C17H15N3O3 — CID 46859859

IUPACethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C17H15N3O3/c1-2-23-16(21)13-6-8-14(9-7-13)19-17(22)20-15-5-3-4-12(10-15)11-18/h3-10H,2H2,1H3,(H2,19,20,22)
InChIKeyAGOKOCYRYFAFBW-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.38
Rot. Bonds4

About ethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate

ethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate (PubChem CID 46859859) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is ethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate
PubChem CID46859859
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Nameethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C17H15N3O3/c1-2-23-16(21)13-6-8-14(9-7-13)19-17(22)20-15-5-3-4-12(10-15)11-18/h3-10H,2H2,1H3,(H2,19,20,22)
InChIKeyAGOKOCYRYFAFBW-UHFFFAOYSA-N
XLogP3.38
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[1-[(3-cyanophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108983739
ethyl 4-[3-(3-cyanoanilino)propanoylamino]benzoate
CID 109042440
ethyl 4-[(3-ethylphenyl)carbamoylamino]benzoate
CID 46859843
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
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ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate
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ethyl 4-[(3,5-dimethylphenyl)carbamoylamino]benzoate
CID 46859841
1-(4-chlorophenyl)-3-(3-cyanophenyl)urea
CID 721971
ethyl 4-[4-[(3-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113190636
ethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate
CID 112906530
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 54344959

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate (CID 46859859) is ethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2cccc(C#N)c2)cc1.
What is the InChIKey of ethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate?
The InChIKey is AGOKOCYRYFAFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-2-23-16(21)13-6-8-14(9-7-13)19-17(22)20-15-5-3-4-12(10-15)11-18/h3-10H,2H2,1H3,(H2,19,20,22).
What are the key properties of ethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate?
ethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate has a molecular weight of 309.33 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate is sourced from PubChem (CID 46859859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).