N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(3-methylbutyl)-2-oxoacetamide

C16H21NO4 — CID 86035362

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(3-methylbutyl)-2-oxoacetamide
SMILESCC(C)CCN(CCc1ccc2c(c1)OCO2)C(=O)C=O
InChIInChI=1S/C16H21NO4/c1-12(2)5-7-17(16(19)10-18)8-6-13-3-4-14-15(9-13)21-11-20-14/h3-4,9-10,12H,5-8,11H2,1-2H3
InChIKeyOACZTGVSPMNJAX-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.03
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(3-methylbutyl)-2-oxoacetamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(3-methylbutyl)-2-oxoacetamide (PubChem CID 86035362) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(3-methylbutyl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(3-methylbutyl)-2-oxoacetamide
PubChem CID86035362
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(3-methylbutyl)-2-oxoacetamide
SMILESCC(C)CCN(CCc1ccc2c(c1)OCO2)C(=O)C=O
InChIInChI=1S/C16H21NO4/c1-12(2)5-7-17(16(19)10-18)8-6-13-3-4-14-15(9-13)21-11-20-14/h3-4,9-10,12H,5-8,11H2,1-2H3
InChIKeyOACZTGVSPMNJAX-UHFFFAOYSA-N
XLogP2.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115219608
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine
CID 43104414
5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid
CID 79729013
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid
CID 61499320
2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657
(2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol
CID 163079449
3-(1,3-benzodioxol-5-yl)-N,N-di(propan-2-yl)propan-1-amine
CID 20687152
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)acetamide
CID 113166513
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 156511955
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-2,2,3,3,3-pentafluoropropanamide
CID 91719502
(2R)-2-amino-N-[3-(1,3-benzodioxol-5-yl)propyl]propanamide
CID 14620802

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(3-methylbutyl)-2-oxoacetamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(3-methylbutyl)-2-oxoacetamide (CID 86035362) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(3-methylbutyl)-2-oxoacetamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(3-methylbutyl)-2-oxoacetamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(3-methylbutyl)-2-oxoacetamide is CC(C)CCN(CCc1ccc2c(c1)OCO2)C(=O)C=O.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(3-methylbutyl)-2-oxoacetamide?
The InChIKey is OACZTGVSPMNJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12(2)5-7-17(16(19)10-18)8-6-13-3-4-14-15(9-13)21-11-20-14/h3-4,9-10,12H,5-8,11H2,1-2H3.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(3-methylbutyl)-2-oxoacetamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(3-methylbutyl)-2-oxoacetamide has a molecular weight of 291.35 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(3-methylbutyl)-2-oxoacetamide is sourced from PubChem (CID 86035362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).