[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chlorobenzoate

C17H20ClNO3 — CID 2381042

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chlorobenzoate
SMILESO=C(COC(=O)c1ccccc1Cl)NCCC1=CCCCC1
InChIInChI=1S/C17H20ClNO3/c18-15-9-5-4-8-14(15)17(21)22-12-16(20)19-11-10-13-6-2-1-3-7-13/h4-6,8-9H,1-3,7,10-12H2,(H,19,20)
InChIKeyRMBCQZZEGVIHST-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.50
Rot. Bonds6

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chlorobenzoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chlorobenzoate (PubChem CID 2381042) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chlorobenzoate
PubChem CID2381042
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chlorobenzoate
SMILESO=C(COC(=O)c1ccccc1Cl)NCCC1=CCCCC1
InChIInChI=1S/C17H20ClNO3/c18-15-9-5-4-8-14(15)17(21)22-12-16(20)19-11-10-13-6-2-1-3-7-13/h4-6,8-9H,1-3,7,10-12H2,(H,19,20)
InChIKeyRMBCQZZEGVIHST-UHFFFAOYSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chlorobenzoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chlorobenzoate (CID 2381042) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chlorobenzoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chlorobenzoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chlorobenzoate is O=C(COC(=O)c1ccccc1Cl)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chlorobenzoate?
The InChIKey is RMBCQZZEGVIHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c18-15-9-5-4-8-14(15)17(21)22-12-16(20)19-11-10-13-6-2-1-3-7-13/h4-6,8-9H,1-3,7,10-12H2,(H,19,20).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chlorobenzoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chlorobenzoate has a molecular weight of 321.80 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chlorobenzoate is sourced from PubChem (CID 2381042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).