6-amino-N-[2-(2-hydroxyethyl)pentyl]-1,3-benzodioxole-5-carboxamide

C15H22N2O4 — CID 106113370

IUPAC6-amino-N-[2-(2-hydroxyethyl)pentyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCC(CCO)CNC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C15H22N2O4/c1-2-3-10(4-5-18)8-17-15(19)11-6-13-14(7-12(11)16)21-9-20-13/h6-7,10,18H,2-5,8-9,16H2,1H3,(H,17,19)
InChIKeyXVXSJEJWNDIFBE-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.53
Rot. Bonds7

About 6-amino-N-[2-(2-hydroxyethyl)pentyl]-1,3-benzodioxole-5-carboxamide

6-amino-N-[2-(2-hydroxyethyl)pentyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 106113370) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 6-amino-N-[2-(2-hydroxyethyl)pentyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-[2-(2-hydroxyethyl)pentyl]-1,3-benzodioxole-5-carboxamide
PubChem CID106113370
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name6-amino-N-[2-(2-hydroxyethyl)pentyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCC(CCO)CNC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C15H22N2O4/c1-2-3-10(4-5-18)8-17-15(19)11-6-13-14(7-12(11)16)21-9-20-13/h6-7,10,18H,2-5,8-9,16H2,1H3,(H,17,19)
InChIKeyXVXSJEJWNDIFBE-UHFFFAOYSA-N
XLogP1.53
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-N-(2-hydroxypentyl)-1,3-benzodioxole-5-carboxamide
CID 103543433
6-amino-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103543515
6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide
CID 103543245
6-amino-N-(1-hydroxypentan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 103543432
methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
CID 107211617
6-amino-N-(4-hydroxy-1-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 106152004
5-amino-N-[2-(2-hydroxyethyl)pentyl]-2-methoxybenzamide
CID 106113235
6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide
CID 103542763
3-[[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]hexan-1-ol
CID 106113840
6-amino-N-butyl-N-(2-hydroxyethyl)-1,3-benzodioxole-5-carboxamide
CID 103542913
6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543193
2,5-dichloro-N-[2-(2-hydroxyethyl)pentyl]benzamide
CID 103725481

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[2-(2-hydroxyethyl)pentyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-[2-(2-hydroxyethyl)pentyl]-1,3-benzodioxole-5-carboxamide (CID 106113370) is 6-amino-N-[2-(2-hydroxyethyl)pentyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-[2-(2-hydroxyethyl)pentyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-[2-(2-hydroxyethyl)pentyl]-1,3-benzodioxole-5-carboxamide is CCCC(CCO)CNC(=O)c1cc2c(cc1N)OCO2.
What is the InChIKey of 6-amino-N-[2-(2-hydroxyethyl)pentyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XVXSJEJWNDIFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-2-3-10(4-5-18)8-17-15(19)11-6-13-14(7-12(11)16)21-9-20-13/h6-7,10,18H,2-5,8-9,16H2,1H3,(H,17,19).
What are the key properties of 6-amino-N-[2-(2-hydroxyethyl)pentyl]-1,3-benzodioxole-5-carboxamide?
6-amino-N-[2-(2-hydroxyethyl)pentyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 294.35 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[2-(2-hydroxyethyl)pentyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 106113370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).