6-amino-N-butyl-N-(2-hydroxyethyl)-1,3-benzodioxole-5-carboxamide

C14H20N2O4 — CID 103542913

IUPAC6-amino-N-butyl-N-(2-hydroxyethyl)-1,3-benzodioxole-5-carboxamide
SMILESCCCCN(CCO)C(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C14H20N2O4/c1-2-3-4-16(5-6-17)14(18)10-7-12-13(8-11(10)15)20-9-19-12/h7-8,17H,2-6,9,15H2,1H3
InChIKeyKADBOTJYPVJDGA-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.23
Rot. Bonds6

About 6-amino-N-butyl-N-(2-hydroxyethyl)-1,3-benzodioxole-5-carboxamide

6-amino-N-butyl-N-(2-hydroxyethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 103542913) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 6-amino-N-butyl-N-(2-hydroxyethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-butyl-N-(2-hydroxyethyl)-1,3-benzodioxole-5-carboxamide
PubChem CID103542913
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name6-amino-N-butyl-N-(2-hydroxyethyl)-1,3-benzodioxole-5-carboxamide
SMILESCCCCN(CCO)C(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C14H20N2O4/c1-2-3-4-16(5-6-17)14(18)10-7-12-13(8-11(10)15)20-9-19-12/h7-8,17H,2-6,9,15H2,1H3
InChIKeyKADBOTJYPVJDGA-UHFFFAOYSA-N
XLogP1.23
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-N-butyl-N-cyclopropyl-1,3-benzodioxole-5-carboxamide
CID 103542917
3-amino-5-bromo-N-butyl-N-(2-hydroxyethyl)-2-methylbenzamide
CID 107872372
N-butyl-N-(2-hydroxyethyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63742331
5-amino-2-bromo-4-fluoro-N-hexyl-N-(2-hydroxyethyl)benzamide
CID 62815261
6-amino-N-[2-(2-hydroxyethyl)pentyl]-1,3-benzodioxole-5-carboxamide
CID 106113370
5-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzamide
CID 62160550
4-(1,3-benzodioxol-5-yl)-N,N-dibutylbenzamide
CID 90681751
6-amino-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543416
5-amino-N,N-dibutyl-2,4-difluorobenzamide
CID 61095334
5-amino-2-bromo-N,N-dibutyl-4-fluorobenzamide
CID 62815244
4-amino-N-butyl-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide
CID 61107667
2-ethylhexyl 6-amino-1,3-benzodioxole-5-carboxylate
CID 103543556

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-butyl-N-(2-hydroxyethyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-butyl-N-(2-hydroxyethyl)-1,3-benzodioxole-5-carboxamide (CID 103542913) is 6-amino-N-butyl-N-(2-hydroxyethyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-butyl-N-(2-hydroxyethyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-butyl-N-(2-hydroxyethyl)-1,3-benzodioxole-5-carboxamide is CCCCN(CCO)C(=O)c1cc2c(cc1N)OCO2.
What is the InChIKey of 6-amino-N-butyl-N-(2-hydroxyethyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is KADBOTJYPVJDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-2-3-4-16(5-6-17)14(18)10-7-12-13(8-11(10)15)20-9-19-12/h7-8,17H,2-6,9,15H2,1H3.
What are the key properties of 6-amino-N-butyl-N-(2-hydroxyethyl)-1,3-benzodioxole-5-carboxamide?
6-amino-N-butyl-N-(2-hydroxyethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 280.32 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-butyl-N-(2-hydroxyethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103542913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).