[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

C20H17N3O7 — CID 27704240

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESO=C(COC(=O)c1ccc(CN2C(=O)CNC2=O)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17N3O7/c24-17(22-14-5-6-15-16(7-14)30-11-29-15)10-28-19(26)13-3-1-12(2-4-13)9-23-18(25)8-21-20(23)27/h1-7H,8-11H2,(H,21,27)(H,22,24)
InChIKeyBPGKDAQMPSSNBR-UHFFFAOYSA-N
MW411.37 g/mol
LogP1.26
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (PubChem CID 27704240) has the molecular formula C20H17N3O7 and a molecular weight of 411.37 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
PubChem CID27704240
Molecular FormulaC20H17N3O7
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESO=C(COC(=O)c1ccc(CN2C(=O)CNC2=O)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17N3O7/c24-17(22-14-5-6-15-16(7-14)30-11-29-15)10-28-19(26)13-3-1-12(2-4-13)9-23-18(25)8-21-20(23)27/h1-7H,8-11H2,(H,21,27)(H,22,24)
InChIKeyBPGKDAQMPSSNBR-UHFFFAOYSA-N
XLogP1.26
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-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-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753188
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2510669
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7625220
(2-methoxy-2-oxoethyl) 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 16585574
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204057
N-(1,3-benzodioxol-5-yl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 27648532
2-chloroprop-2-enyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 46691602
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518258
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 7705888
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 32960371
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8537921

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (CID 27704240) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is O=C(COC(=O)c1ccc(CN2C(=O)CNC2=O)cc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The InChIKey is BPGKDAQMPSSNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O7/c24-17(22-14-5-6-15-16(7-14)30-11-29-15)10-28-19(26)13-3-1-12(2-4-13)9-23-18(25)8-21-20(23)27/h1-7H,8-11H2,(H,21,27)(H,22,24).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate has a molecular weight of 411.37 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 27704240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).