N-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C13H18N2O3 — CID 63254083

IUPACN-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(N)CCNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H18N2O3/c1-9(14)4-5-15-13(16)10-2-3-11-12(8-10)18-7-6-17-11/h2-3,8-9H,4-7,14H2,1H3,(H,15,16)
InChIKeyKQXAMOVHYIZCFO-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.92
Rot. Bonds4

About N-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 63254083) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID63254083
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(N)CCNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H18N2O3/c1-9(14)4-5-15-13(16)10-2-3-11-12(8-10)18-7-6-17-11/h2-3,8-9H,4-7,14H2,1H3,(H,15,16)
InChIKeyKQXAMOVHYIZCFO-UHFFFAOYSA-N
XLogP0.92
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[di(propan-2-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39466436
N-(3-aminobutyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide;hydrochloride
CID 119498871
N-(3,3-dimethylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 34713416
2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid
CID 70945719
N-(6-aminohexyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 107843665
N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16547660
N-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 114313445
N-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 62665672
N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 106846069
N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 120651895
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
N-(2,2-diphenylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 46637989

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 63254083) is N-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC(N)CCNC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is KQXAMOVHYIZCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(14)4-5-15-13(16)10-2-3-11-12(8-10)18-7-6-17-11/h2-3,8-9H,4-7,14H2,1H3,(H,15,16).
What are the key properties of N-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 250.30 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 63254083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).