ethyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]amino]benzoate

C20H28N2O3 — CID 109014793

IUPACethyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NCCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C20H28N2O3/c1-2-25-20(24)17-10-6-7-11-18(17)21-15-13-19(23)22-14-12-16-8-4-3-5-9-16/h6-8,10-11,21H,2-5,9,12-15H2,1H3,(H,22,23)
InChIKeyFUGYQRRMDNOGQG-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.67
Rot. Bonds9

About ethyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]amino]benzoate

ethyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]amino]benzoate (PubChem CID 109014793) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is ethyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]amino]benzoate
PubChem CID109014793
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Nameethyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NCCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C20H28N2O3/c1-2-25-20(24)17-10-6-7-11-18(17)21-15-13-19(23)22-14-12-16-8-4-3-5-9-16/h6-8,10-11,21H,2-5,9,12-15H2,1H3,(H,22,23)
InChIKeyFUGYQRRMDNOGQG-UHFFFAOYSA-N
XLogP3.67
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.67
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

3-(2-tert-butylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 109014720
methyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108943004
ethyl 2-[3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]propanoylamino]benzoate
CID 113116860
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-ethoxyanilino)propanamide
CID 109014741
[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
N-[2-(cyclohexen-1-yl)ethyl]-3-(1-phenylethylamino)propanamide
CID 109014640
methyl 2-[[3-(2-ethoxycarbonylanilino)-3-oxopropyl]amino]benzoate
CID 109041371
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2507310
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[2-(cyclohexen-1-yl)ethylamino]benzoate
CID 24577053
N-[2-(cyclohexen-1-yl)ethyl]-2-(methylamino)benzamide
CID 61377844
ethyl 2-(propylamino)benzoate
CID 15662762

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]amino]benzoate (CID 109014793) is ethyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]amino]benzoate is CCOC(=O)c1ccccc1NCCC(=O)NCCC1=CCCCC1.
What is the InChIKey of ethyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]amino]benzoate?
The InChIKey is FUGYQRRMDNOGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-2-25-20(24)17-10-6-7-11-18(17)21-15-13-19(23)22-14-12-16-8-4-3-5-9-16/h6-8,10-11,21H,2-5,9,12-15H2,1H3,(H,22,23).
What are the key properties of ethyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]amino]benzoate?
ethyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]amino]benzoate has a molecular weight of 344.46 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109014793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).