[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate

C20H28ClNO5 — CID 55310428

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1cc(Cl)c(OCCC)c(OCC)c1
InChIInChI=1S/C20H28ClNO5/c1-6-9-26-19-16(21)10-15(11-17(19)25-8-3)20(24)27-13-18(23)22(7-2)12-14(4)5/h10-11H,4,6-9,12-13H2,1-3,5H3
InChIKeyQPYWBHJGBFYYSY-UHFFFAOYSA-N
MW397.90 g/mol
LogP4.11
Rot. Bonds11

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate (PubChem CID 55310428) has the molecular formula C20H28ClNO5 and a molecular weight of 397.90 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
PubChem CID55310428
Molecular FormulaC20H28ClNO5
Molecular Weight397.90 g/mol
Exact Mass397.17
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1cc(Cl)c(OCCC)c(OCC)c1
InChIInChI=1S/C20H28ClNO5/c1-6-9-26-19-16(21)10-15(11-17(19)25-8-3)20(24)27-13-18(23)22(7-2)12-14(4)5/h10-11H,4,6-9,12-13H2,1-3,5H3
InChIKeyQPYWBHJGBFYYSY-UHFFFAOYSA-N
XLogP4.11
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 55316186
[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 4025774
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 55311387
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 55401581
(1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate
CID 6914957
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 8510147
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] benzoate
CID 55319893
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-ethoxybenzoate
CID 55315041
[2-(methylcarbamoylamino)-2-oxoethyl] 4-butoxy-3-chloro-5-ethoxybenzoate
CID 7684481
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 55315903
[2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 7363359
3-chloro-5-ethoxy-N,N-di(propan-2-yl)-4-propoxybenzamide
CID 56530425

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate (CID 55310428) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate is C=C(C)CN(CC)C(=O)COC(=O)c1cc(Cl)c(OCCC)c(OCC)c1.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate?
The InChIKey is QPYWBHJGBFYYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO5/c1-6-9-26-19-16(21)10-15(11-17(19)25-8-3)20(24)27-13-18(23)22(7-2)12-14(4)5/h10-11H,4,6-9,12-13H2,1-3,5H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate has a molecular weight of 397.90 g/mol, XLogP of 4.11, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 55310428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).