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

C18H21N3O7 — CID 9061630

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
SMILESCN1CC(=O)N(CCCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C18H21N3O7/c1-20-9-16(23)21(18(20)25)6-2-3-17(24)26-10-15(22)19-8-12-4-5-13-14(7-12)28-11-27-13/h4-5,7H,2-3,6,8-11H2,1H3,(H,19,22)
InChIKeyBKVUZLRDXSHDFO-UHFFFAOYSA-N
MW391.38 g/mol
LogP0.25
Rot. Bonds8

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

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate (PubChem CID 9061630) has the molecular formula C18H21N3O7 and a molecular weight of 391.38 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
PubChem CID9061630
Molecular FormulaC18H21N3O7
Molecular Weight391.38 g/mol
Exact Mass391.14
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
SMILESCN1CC(=O)N(CCCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C18H21N3O7/c1-20-9-16(23)21(18(20)25)6-2-3-17(24)26-10-15(22)19-8-12-4-5-13-14(7-12)28-11-27-13/h4-5,7H,2-3,6,8-11H2,1H3,(H,19,22)
InChIKeyBKVUZLRDXSHDFO-UHFFFAOYSA-N
XLogP0.25
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2126274
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 4785230
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 9036242
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727955
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2436664
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514782
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 2535645
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2352568
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 25291511
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2352522
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 4828949
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate (CID 9061630) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate is CN1CC(=O)N(CCCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The InChIKey is BKVUZLRDXSHDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O7/c1-20-9-16(23)21(18(20)25)6-2-3-17(24)26-10-15(22)19-8-12-4-5-13-14(7-12)28-11-27-13/h4-5,7H,2-3,6,8-11H2,1H3,(H,19,22).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate has a molecular weight of 391.38 g/mol, XLogP of 0.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate is sourced from PubChem (CID 9061630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).