[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate

C20H26N2O4 — CID 55475125

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C20H26N2O4/c1-4-21(12-15(2)3)19(24)14-26-20(25)17-8-5-7-16(11-17)13-22-10-6-9-18(22)23/h5,7-8,11H,2,4,6,9-10,12-14H2,1,3H3
InChIKeyXJOVOUSVHAKMQN-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.39
Rot. Bonds8

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 55475125) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate
PubChem CID55475125
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C20H26N2O4/c1-4-21(12-15(2)3)19(24)14-26-20(25)17-8-5-7-16(11-17)13-22-10-6-9-18(22)23/h5,7-8,11H,2,4,6,9-10,12-14H2,1,3H3
InChIKeyXJOVOUSVHAKMQN-UHFFFAOYSA-N
XLogP2.39
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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] benzoate
CID 55319893
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 55314069
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525896
N-ethyl-3-[(2-oxopyrrolidin-1-yl)methyl]-N-pentan-3-ylbenzamide
CID 126804160
1-[[3-(diethylaminomethyl)phenyl]methyl]pyrrolidin-2-one
CID 70502811
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 55316186
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188289
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 55315959
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 34804870
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-tert-butylbenzoate
CID 55318805
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204757
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55426953

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate (CID 55475125) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate is C=C(C)CN(CC)C(=O)COC(=O)c1cccc(CN2CCCC2=O)c1.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is XJOVOUSVHAKMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-4-21(12-15(2)3)19(24)14-26-20(25)17-8-5-7-16(11-17)13-22-10-6-9-18(22)23/h5,7-8,11H,2,4,6,9-10,12-14H2,1,3H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 358.44 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 55475125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).