ethyl 4-[[1-[(3-cyanophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate

C21H19N3O4 — CID 108983739

IUPACethyl 4-[[1-[(3-cyanophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2(C(=O)Nc3cccc(C#N)c3)CC2)cc1
InChIInChI=1S/C21H19N3O4/c1-2-28-18(25)15-6-8-16(9-7-15)23-19(26)21(10-11-21)20(27)24-17-5-3-4-14(12-17)13-22/h3-9,12H,2,10-11H2,1H3,(H,23,26)(H,24,27)
InChIKeyUXICOBZGKFCLER-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.09
Rot. Bonds6

About ethyl 4-[[1-[(3-cyanophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate

ethyl 4-[[1-[(3-cyanophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate (PubChem CID 108983739) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl 4-[[1-[(3-cyanophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[(3-cyanophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
PubChem CID108983739
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Nameethyl 4-[[1-[(3-cyanophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2(C(=O)Nc3cccc(C#N)c3)CC2)cc1
InChIInChI=1S/C21H19N3O4/c1-2-28-18(25)15-6-8-16(9-7-15)23-19(26)21(10-11-21)20(27)24-17-5-3-4-14(12-17)13-22/h3-9,12H,2,10-11H2,1H3,(H,23,26)(H,24,27)
InChIKeyUXICOBZGKFCLER-UHFFFAOYSA-N
XLogP3.09
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.09
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 4-[(3-cyanophenyl)carbamoylamino]benzoate
CID 46859859
1-N'-(3-cyanophenyl)-1-N-(4-methoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108983097
ethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108980918
ethyl 4-[3-(3-cyanoanilino)propanoylamino]benzoate
CID 109042440
1-N'-(3-cyanophenyl)-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108983653
1-N-(3-bromophenyl)-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide
CID 108983671
ethyl 4-[[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108971338
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
1-N-(4-ethoxyphenyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108980780
ethyl 4-[4-[(3-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113190636
N-(3-cyanophenyl)-4-ethylbenzamide
CID 2552285
ethyl 3-[(1-cyanocyclohexanecarbonyl)amino]benzoate
CID 60584377

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(3-cyanophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-[(3-cyanophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate (CID 108983739) is ethyl 4-[[1-[(3-cyanophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-[(3-cyanophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-[(3-cyanophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2(C(=O)Nc3cccc(C#N)c3)CC2)cc1.
What is the InChIKey of ethyl 4-[[1-[(3-cyanophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate?
The InChIKey is UXICOBZGKFCLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-2-28-18(25)15-6-8-16(9-7-15)23-19(26)21(10-11-21)20(27)24-17-5-3-4-14(12-17)13-22/h3-9,12H,2,10-11H2,1H3,(H,23,26)(H,24,27).
What are the key properties of ethyl 4-[[1-[(3-cyanophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate?
ethyl 4-[[1-[(3-cyanophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate has a molecular weight of 377.40 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(3-cyanophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 108983739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).