[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate

C18H21ClN2O5 — CID 8604104

IUPAC[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1O)NC(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H21ClN2O5/c19-13-6-7-15(22)14(10-13)17(24)26-11-16(23)21-18(25)20-9-8-12-4-2-1-3-5-12/h4,6-7,10,22H,1-3,5,8-9,11H2,(H2,20,21,23,25)
InChIKeyTXZVHAFRAFWZON-UHFFFAOYSA-N
MW380.83 g/mol
LogP2.92
Rot. Bonds6

About [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate

[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate (PubChem CID 8604104) has the molecular formula C18H21ClN2O5 and a molecular weight of 380.83 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
PubChem CID8604104
Molecular FormulaC18H21ClN2O5
Molecular Weight380.83 g/mol
Exact Mass380.11
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1O)NC(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H21ClN2O5/c19-13-6-7-15(22)14(10-13)17(24)26-11-16(23)21-18(25)20-9-8-12-4-2-1-3-5-12/h4,6-7,10,22H,1-3,5,8-9,11H2,(H2,20,21,23,25)
InChIKeyTXZVHAFRAFWZON-UHFFFAOYSA-N
XLogP2.92
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604174
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010058
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate
CID 7966334
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 8630880
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 2586495
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519612
trans-[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8019494
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9466637
2,4-dichloro-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 835962
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717
methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethoxy]benzoate
CID 7965089
3-chloro-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]propanamide
CID 103603928

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate (CID 8604104) is [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate is O=C(COC(=O)c1cc(Cl)ccc1O)NC(=O)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The InChIKey is TXZVHAFRAFWZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O5/c19-13-6-7-15(22)14(10-13)17(24)26-11-16(23)21-18(25)20-9-8-12-4-2-1-3-5-12/h4,6-7,10,22H,1-3,5,8-9,11H2,(H2,20,21,23,25).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate has a molecular weight of 380.83 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 8604104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).