methyl 4-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate

C19H24N2O4 — CID 2435550

IUPACmethyl 4-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(C=NOCC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C19H24N2O4/c1-24-19(23)17-9-7-16(8-10-17)13-21-25-14-18(22)20-12-11-15-5-3-2-4-6-15/h5,7-10,13H,2-4,6,11-12,14H2,1H3,(H,20,22)
InChIKeyOHCLCERLAMMFKZ-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.83
Rot. Bonds8

About methyl 4-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate

methyl 4-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate (PubChem CID 2435550) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is methyl 4-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate
PubChem CID2435550
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Namemethyl 4-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(C=NOCC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C19H24N2O4/c1-24-19(23)17-9-7-16(8-10-17)13-21-25-14-18(22)20-12-11-15-5-3-2-4-6-15/h5,7-10,13H,2-4,6,11-12,14H2,1H3,(H,20,22)
InChIKeyOHCLCERLAMMFKZ-UHFFFAOYSA-N
XLogP2.83
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate with MolForge

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Related Compounds

methyl 4-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-3-oxoprop-1-enyl]benzoate
CID 30500473
methyl 4-[(E)-3-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 2528038
methyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate
CID 2110077
methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethoxy]benzoate
CID 7965089
methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111209012
methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate
CID 726367
methyl N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]carbamate
CID 112991092
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate
CID 7966334
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612442
methyl 4-chloro-3-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108943007
methyl 4-[(E)-[2-(4-ethylanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 42967708
N-[2-(cyclohexen-1-yl)ethyl]-2-iodoacetamide
CID 64788173

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate?
The IUPAC name of methyl 4-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate (CID 2435550) is methyl 4-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate is COC(=O)c1ccc(C=NOCC(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of methyl 4-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate?
The InChIKey is OHCLCERLAMMFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-24-19(23)17-9-7-16(8-10-17)13-21-25-14-18(22)20-12-11-15-5-3-2-4-6-15/h5,7-10,13H,2-4,6,11-12,14H2,1H3,(H,20,22).
What are the key properties of methyl 4-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate?
methyl 4-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate has a molecular weight of 344.41 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate is sourced from PubChem (CID 2435550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).