[3-methyl-2-oxo-5-(3-oxooct-1-enyl)imidazolidin-1-yl]methyl benzoate

C20H26N2O4 — CID 56976613

IUPAC[3-methyl-2-oxo-5-(3-oxooct-1-enyl)imidazolidin-1-yl]methyl benzoate
SMILESCCCCCC(=O)C=CC1CN(C)C(=O)N1COC(=O)c1ccccc1
InChIInChI=1S/C20H26N2O4/c1-3-4-6-11-18(23)13-12-17-14-21(2)20(25)22(17)15-26-19(24)16-9-7-5-8-10-16/h5,7-10,12-13,17H,3-4,6,11,14-15H2,1-2H3
InChIKeyUCADEOBJPUKAJI-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.24
Rot. Bonds9

About [3-methyl-2-oxo-5-(3-oxooct-1-enyl)imidazolidin-1-yl]methyl benzoate

[3-methyl-2-oxo-5-(3-oxooct-1-enyl)imidazolidin-1-yl]methyl benzoate (PubChem CID 56976613) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is [3-methyl-2-oxo-5-(3-oxooct-1-enyl)imidazolidin-1-yl]methyl benzoate.

Molecular Properties

Compound Name[3-methyl-2-oxo-5-(3-oxooct-1-enyl)imidazolidin-1-yl]methyl benzoate
PubChem CID56976613
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name[3-methyl-2-oxo-5-(3-oxooct-1-enyl)imidazolidin-1-yl]methyl benzoate
SMILESCCCCCC(=O)C=CC1CN(C)C(=O)N1COC(=O)c1ccccc1
InChIInChI=1S/C20H26N2O4/c1-3-4-6-11-18(23)13-12-17-14-21(2)20(25)22(17)15-26-19(24)16-9-7-5-8-10-16/h5,7-10,12-13,17H,3-4,6,11,14-15H2,1-2H3
InChIKeyUCADEOBJPUKAJI-UHFFFAOYSA-N
XLogP3.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-methyl-2-oxo-5-(3-oxooct-1-enyl)imidazolidin-1-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-3-hydroxyoct-1-enyl]-1-methyl-3-(phenylmethoxymethyl)imidazolidin-2-one
CID 70498767
benzoyl 5-(3-hydroxyoct-1-enyl)-3-methyl-2-oxoimidazolidine-1-carboxylate
CID 54179656
[(3aR,4R,5R,6aR)-2-oxo-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 92977360
2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid
CID 70620147
butyl benzoate;methane
CID 174523775
[(E)-4-oxohept-5-enyl] benzoate
CID 138965533
methanol;pentyl benzoate
CID 175222419
hexyl benzoate
CID 23235
2-[(1R)-2-[(E)-3-oxooct-1-enyl]-3-phenacyloxycyclopentyl]acetic acid
CID 142097253
(111C)butyl benzoate
CID 11994383
(4-amino-1-butyl-5-chloro-2-methoxypiperidin-4-yl)methyl benzoate
CID 67828655
[(1'R,2'R,3'aR,6'aS)-1'-(3-oxonon-1-enyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
CID 56637207

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-oxo-5-(3-oxooct-1-enyl)imidazolidin-1-yl]methyl benzoate?
The IUPAC name of [3-methyl-2-oxo-5-(3-oxooct-1-enyl)imidazolidin-1-yl]methyl benzoate (CID 56976613) is [3-methyl-2-oxo-5-(3-oxooct-1-enyl)imidazolidin-1-yl]methyl benzoate.
What is the SMILES notation for [3-methyl-2-oxo-5-(3-oxooct-1-enyl)imidazolidin-1-yl]methyl benzoate?
The canonical SMILES for [3-methyl-2-oxo-5-(3-oxooct-1-enyl)imidazolidin-1-yl]methyl benzoate is CCCCCC(=O)C=CC1CN(C)C(=O)N1COC(=O)c1ccccc1.
What is the InChIKey of [3-methyl-2-oxo-5-(3-oxooct-1-enyl)imidazolidin-1-yl]methyl benzoate?
The InChIKey is UCADEOBJPUKAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-3-4-6-11-18(23)13-12-17-14-21(2)20(25)22(17)15-26-19(24)16-9-7-5-8-10-16/h5,7-10,12-13,17H,3-4,6,11,14-15H2,1-2H3.
What are the key properties of [3-methyl-2-oxo-5-(3-oxooct-1-enyl)imidazolidin-1-yl]methyl benzoate?
[3-methyl-2-oxo-5-(3-oxooct-1-enyl)imidazolidin-1-yl]methyl benzoate has a molecular weight of 358.44 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-oxo-5-(3-oxooct-1-enyl)imidazolidin-1-yl]methyl benzoate is sourced from PubChem (CID 56976613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).