ethyl 3-[(2-carbamoylcyclohexene-1-carbonyl)amino]benzoate

C17H20N2O4 — CID 13307424

IUPACethyl 3-[(2-carbamoylcyclohexene-1-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2=C(C(N)=O)CCCC2)c1
InChIInChI=1S/C17H20N2O4/c1-2-23-17(22)11-6-5-7-12(10-11)19-16(21)14-9-4-3-8-13(14)15(18)20/h5-7,10H,2-4,8-9H2,1H3,(H2,18,20)(H,19,21)
InChIKeyPCZAPRZPYMDKKM-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.16
Rot. Bonds5

About ethyl 3-[(2-carbamoylcyclohexene-1-carbonyl)amino]benzoate

ethyl 3-[(2-carbamoylcyclohexene-1-carbonyl)amino]benzoate (PubChem CID 13307424) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 3-[(2-carbamoylcyclohexene-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-carbamoylcyclohexene-1-carbonyl)amino]benzoate
PubChem CID13307424
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nameethyl 3-[(2-carbamoylcyclohexene-1-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2=C(C(N)=O)CCCC2)c1
InChIInChI=1S/C17H20N2O4/c1-2-23-17(22)11-6-5-7-12(10-11)19-16(21)14-9-4-3-8-13(14)15(18)20/h5-7,10H,2-4,8-9H2,1H3,(H2,18,20)(H,19,21)
InChIKeyPCZAPRZPYMDKKM-UHFFFAOYSA-N
XLogP2.16
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-carbamoylcyclohexene-1-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-[(2-carbamoylcyclohexene-1-carbonyl)amino]benzoate (CID 13307424) is ethyl 3-[(2-carbamoylcyclohexene-1-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(2-carbamoylcyclohexene-1-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(2-carbamoylcyclohexene-1-carbonyl)amino]benzoate is CCOC(=O)c1cccc(NC(=O)C2=C(C(N)=O)CCCC2)c1.
What is the InChIKey of ethyl 3-[(2-carbamoylcyclohexene-1-carbonyl)amino]benzoate?
The InChIKey is PCZAPRZPYMDKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-2-23-17(22)11-6-5-7-12(10-11)19-16(21)14-9-4-3-8-13(14)15(18)20/h5-7,10H,2-4,8-9H2,1H3,(H2,18,20)(H,19,21).
What are the key properties of ethyl 3-[(2-carbamoylcyclohexene-1-carbonyl)amino]benzoate?
ethyl 3-[(2-carbamoylcyclohexene-1-carbonyl)amino]benzoate has a molecular weight of 316.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-carbamoylcyclohexene-1-carbonyl)amino]benzoate is sourced from PubChem (CID 13307424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).