ethyl 4-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]benzoate

C17H20N2O4 — CID 11835257

IUPACethyl 4-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]benzoate
SMILESCCOC(=O)c1ccc(C(=O)NNC(=O)C2CC=CCC2)cc1
InChIInChI=1S/C17H20N2O4/c1-2-23-17(22)14-10-8-13(9-11-14)16(21)19-18-15(20)12-6-4-3-5-7-12/h3-4,8-12H,2,5-7H2,1H3,(H,18,20)(H,19,21)
InChIKeyZWIWMAJVTNCIFU-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.98
Rot. Bonds4

About ethyl 4-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]benzoate

ethyl 4-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]benzoate (PubChem CID 11835257) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 4-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]benzoate
PubChem CID11835257
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nameethyl 4-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]benzoate
SMILESCCOC(=O)c1ccc(C(=O)NNC(=O)C2CC=CCC2)cc1
InChIInChI=1S/C17H20N2O4/c1-2-23-17(22)14-10-8-13(9-11-14)16(21)19-18-15(20)12-6-4-3-5-7-12/h3-4,8-12H,2,5-7H2,1H3,(H,18,20)(H,19,21)
InChIKeyZWIWMAJVTNCIFU-UHFFFAOYSA-N
XLogP1.98
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]benzoate?
The IUPAC name of ethyl 4-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]benzoate (CID 11835257) is ethyl 4-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]benzoate.
What is the SMILES notation for ethyl 4-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]benzoate?
The canonical SMILES for ethyl 4-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]benzoate is CCOC(=O)c1ccc(C(=O)NNC(=O)C2CC=CCC2)cc1.
What is the InChIKey of ethyl 4-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]benzoate?
The InChIKey is ZWIWMAJVTNCIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-2-23-17(22)14-10-8-13(9-11-14)16(21)19-18-15(20)12-6-4-3-5-7-12/h3-4,8-12H,2,5-7H2,1H3,(H,18,20)(H,19,21).
What are the key properties of ethyl 4-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]benzoate?
ethyl 4-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]benzoate has a molecular weight of 316.36 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]benzoate is sourced from PubChem (CID 11835257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).