N-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C14H19NO3 — CID 110763643

IUPACN-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCCCNC(=O)c1cc2c(cc1C)OCCO2
InChIInChI=1S/C14H19NO3/c1-3-4-5-15-14(16)11-9-13-12(8-10(11)2)17-6-7-18-13/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyYMQUKXXZKIGGFP-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.30
Rot. Bonds4

About N-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 110763643) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID110763643
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC NameN-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCCCNC(=O)c1cc2c(cc1C)OCCO2
InChIInChI=1S/C14H19NO3/c1-3-4-5-15-14(16)11-9-13-12(8-10(11)2)17-6-7-18-13/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyYMQUKXXZKIGGFP-UHFFFAOYSA-N
XLogP2.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 82475079
N-(2-methoxyethyl)-8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 50812310
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
N-butyl-4,5-dimethoxy-2-methylbenzamide
CID 110763563
N-cyclopentyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 110763647
N-(4-ethyl-3-methyl-1,2-oxazol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134707818
N-[2-(1H-indol-3-yl)ethyl]-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 110763695
5-amino-N-hexyl-2,4-dimethylbenzamide
CID 102705178
N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 3220602
4,6-dibromo-1-N,3-N-dibutylbenzene-1,3-dicarboxamide
CID 57338151
7-methyl-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136662226
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,4-dimethylbenzamide
CID 17397216

Frequently Asked Questions

What is the IUPAC name of N-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 110763643) is N-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCCCNC(=O)c1cc2c(cc1C)OCCO2.
What is the InChIKey of N-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is YMQUKXXZKIGGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-4-5-15-14(16)11-9-13-12(8-10(11)2)17-6-7-18-13/h8-9H,3-7H2,1-2H3,(H,15,16).
What are the key properties of N-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 249.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 110763643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).