N-(3-hydroxybutyl)-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C15H21NO4 — CID 115691468

IUPACN-(3-hydroxybutyl)-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(O)CCN(C)C(=O)C1Oc2ccccc2OC1C
InChIInChI=1S/C15H21NO4/c1-10(17)8-9-16(3)15(18)14-11(2)19-12-6-4-5-7-13(12)20-14/h4-7,10-11,14,17H,8-9H2,1-3H3
InChIKeyHMAHIFTVAAEOKC-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.44
Rot. Bonds4

About N-(3-hydroxybutyl)-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(3-hydroxybutyl)-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 115691468) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID115691468
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC NameN-(3-hydroxybutyl)-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(O)CCN(C)C(=O)C1Oc2ccccc2OC1C
InChIInChI=1S/C15H21NO4/c1-10(17)8-9-16(3)15(18)14-11(2)19-12-6-4-5-7-13(12)20-14/h4-7,10-11,14,17H,8-9H2,1-3H3
InChIKeyHMAHIFTVAAEOKC-UHFFFAOYSA-N
XLogP1.44
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(3-hydroxybutyl)-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 115691468) is N-(3-hydroxybutyl)-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(3-hydroxybutyl)-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(3-hydroxybutyl)-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(O)CCN(C)C(=O)C1Oc2ccccc2OC1C.
What is the InChIKey of N-(3-hydroxybutyl)-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is HMAHIFTVAAEOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(17)8-9-16(3)15(18)14-11(2)19-12-6-4-5-7-13(12)20-14/h4-7,10-11,14,17H,8-9H2,1-3H3.
What are the key properties of N-(3-hydroxybutyl)-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(3-hydroxybutyl)-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 279.34 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 115691468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).