N-(6-amino-1,3-benzodioxol-5-yl)-3-(oxan-2-yl)propanamide

C15H20N2O4 — CID 63953505

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-3-(oxan-2-yl)propanamide
SMILESNc1cc2c(cc1NC(=O)CCC1CCCCO1)OCO2
InChIInChI=1S/C15H20N2O4/c16-11-7-13-14(21-9-20-13)8-12(11)17-15(18)5-4-10-3-1-2-6-19-10/h7-8,10H,1-6,9,16H2,(H,17,18)
InChIKeyKBGXMALTEVUAPL-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.29
Rot. Bonds4

About N-(6-amino-1,3-benzodioxol-5-yl)-3-(oxan-2-yl)propanamide

N-(6-amino-1,3-benzodioxol-5-yl)-3-(oxan-2-yl)propanamide (PubChem CID 63953505) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-3-(oxan-2-yl)propanamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-3-(oxan-2-yl)propanamide
PubChem CID63953505
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-3-(oxan-2-yl)propanamide
SMILESNc1cc2c(cc1NC(=O)CCC1CCCCO1)OCO2
InChIInChI=1S/C15H20N2O4/c16-11-7-13-14(21-9-20-13)8-12(11)17-15(18)5-4-10-3-1-2-6-19-10/h7-8,10H,1-6,9,16H2,(H,17,18)
InChIKeyKBGXMALTEVUAPL-UHFFFAOYSA-N
XLogP2.29
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.29
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

3-amino-4-[3-(oxan-2-yl)propanoylamino]benzoic acid
CID 63952709
N-(2-amino-5-chlorophenyl)-3-(oxan-2-yl)propanamide
CID 63951699
3-amino-4-[3-(oxolan-2-yl)propanoylamino]benzoic acid
CID 65157363
N-(4-amino-2-methylphenyl)-3-(oxan-2-yl)propanamide
CID 63951302
N-(5-amino-2-methylphenyl)-3-(oxan-2-yl)propanamide;hydrochloride
CID 120568872
N-(5-amino-2-methoxyphenyl)-3-(oxan-2-yl)propanamide
CID 63950896
N-(6-amino-1,3-benzodioxol-5-yl)-3-(oxolan-2-ylmethoxy)benzamide
CID 119618105
N-[2-(chloromethyl)phenyl]-3-(oxan-2-yl)propanamide
CID 114298345
N-(5-amino-2-chlorophenyl)-3-(oxolan-2-yl)propanamide
CID 65157307
N-(5-bromo-2-methylphenyl)-3-(oxan-2-yl)propanamide
CID 63940200
N-(3-amino-2-pyridinyl)-3-(oxan-2-yl)propanamide
CID 113391812
N-(2-bromo-5-fluorophenyl)-3-(oxan-2-yl)propanamide
CID 113255462

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-3-(oxan-2-yl)propanamide?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-3-(oxan-2-yl)propanamide (CID 63953505) is N-(6-amino-1,3-benzodioxol-5-yl)-3-(oxan-2-yl)propanamide.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-3-(oxan-2-yl)propanamide?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-3-(oxan-2-yl)propanamide is Nc1cc2c(cc1NC(=O)CCC1CCCCO1)OCO2.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-3-(oxan-2-yl)propanamide?
The InChIKey is KBGXMALTEVUAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c16-11-7-13-14(21-9-20-13)8-12(11)17-15(18)5-4-10-3-1-2-6-19-10/h7-8,10H,1-6,9,16H2,(H,17,18).
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-3-(oxan-2-yl)propanamide?
N-(6-amino-1,3-benzodioxol-5-yl)-3-(oxan-2-yl)propanamide has a molecular weight of 292.33 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-3-(oxan-2-yl)propanamide is sourced from PubChem (CID 63953505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).