N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide

C14H18N2O5 — CID 108542767

IUPACN-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOCCC(=O)NCCNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H18N2O5/c1-19-7-4-13(17)15-5-6-16-14(18)10-2-3-11-12(8-10)21-9-20-11/h2-3,8H,4-7,9H2,1H3,(H,15,17)(H,16,18)
InChIKeyYUMTYALLYFJSJO-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.30
Rot. Bonds7

About N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 108542767) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID108542767
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC NameN-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOCCC(=O)NCCNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H18N2O5/c1-19-7-4-13(17)15-5-6-16-14(18)10-2-3-11-12(8-10)21-9-20-11/h2-3,8H,4-7,9H2,1H3,(H,15,17)(H,16,18)
InChIKeyYUMTYALLYFJSJO-UHFFFAOYSA-N
XLogP0.30
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542972
N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542975
N-[2-[4-(2-chlorophenoxy)butanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 108541794
N-(3-amino-3-oxopropyl)-1,3-benzodioxole-5-carboxamide
CID 82083552
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
CID 114309908
N-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 138041836
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
N-[2-(3-methoxyphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113099800
3-fluoro-N-[2-(3-methoxypropanoylamino)ethyl]-4-methylbenzamide
CID 51108496
N-[4-(dimethylamino)butyl]-1,3-benzodioxole-5-carboxamide
CID 110463600
N-(3-methoxypropyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100602846

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide (CID 108542767) is N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide is COCCC(=O)NCCNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YUMTYALLYFJSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-19-7-4-13(17)15-5-6-16-14(18)10-2-3-11-12(8-10)21-9-20-11/h2-3,8H,4-7,9H2,1H3,(H,15,17)(H,16,18).
What are the key properties of N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 294.31 g/mol, XLogP of 0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 108542767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).