ethyl 4-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate

C17H20N2O4 — CID 109131183

IUPACethyl 4-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
SMILESC=CCNC(=O)C1CC1C(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C17H20N2O4/c1-3-9-18-15(20)13-10-14(13)16(21)19-12-7-5-11(6-8-12)17(22)23-4-2/h3,5-8,13-14H,1,4,9-10H2,2H3,(H,18,20)(H,19,21)
InChIKeyMBIHSBSDQZEYGV-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.74
Rot. Bonds7

About ethyl 4-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate

ethyl 4-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate (PubChem CID 109131183) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 4-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
PubChem CID109131183
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nameethyl 4-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
SMILESC=CCNC(=O)C1CC1C(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C17H20N2O4/c1-3-9-18-15(20)13-10-14(13)16(21)19-12-7-5-11(6-8-12)17(22)23-4-2/h3,5-8,13-14H,1,4,9-10H2,2H3,(H,18,20)(H,19,21)
InChIKeyMBIHSBSDQZEYGV-UHFFFAOYSA-N
XLogP1.74
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-[(4-acetylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143804
ethyl 4-(prop-2-enylcarbamoylamino)benzoate
CID 47146341
ethyl 4-[[2-(cyclopentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109132150
(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7371135
cis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6939063
ethyl 4-[[2,2-dimethyl-3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate
CID 108957736
ethyl 4-[[2-(morpholine-4-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 109133425
ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 7302295
(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40537606
methyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143528
(1R,2S,3S,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6779364
ethyl 2-[[2-[(4-acetylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143813

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate (CID 109131183) is ethyl 4-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate is C=CCNC(=O)C1CC1C(=O)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
The InChIKey is MBIHSBSDQZEYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-3-9-18-15(20)13-10-14(13)16(21)19-12-7-5-11(6-8-12)17(22)23-4-2/h3,5-8,13-14H,1,4,9-10H2,2H3,(H,18,20)(H,19,21).
What are the key properties of ethyl 4-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
ethyl 4-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate has a molecular weight of 316.36 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 109131183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).