N-(1-amino-3-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C15H22N2O3 — CID 106164126

IUPACN-(1-amino-3-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCC(C)(CCN)NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C15H22N2O3/c1-3-15(2,8-9-16)17-14(18)13-10-19-11-6-4-5-7-12(11)20-13/h4-7,13H,3,8-10,16H2,1-2H3,(H,17,18)
InChIKeyNTHQMJSFUUGAON-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.46
Rot. Bonds5

About N-(1-amino-3-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(1-amino-3-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 106164126) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is N-(1-amino-3-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID106164126
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC NameN-(1-amino-3-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCC(C)(CCN)NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C15H22N2O3/c1-3-15(2,8-9-16)17-14(18)13-10-19-11-6-4-5-7-12(11)20-13/h4-7,13H,3,8-10,16H2,1-2H3,(H,17,18)
InChIKeyNTHQMJSFUUGAON-UHFFFAOYSA-N
XLogP1.46
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-amino-3-methylpentan-3-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 106164175
N-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 106140339
N-(2-cyanopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 54904447
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62092392
N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 119407559
N-(1-aminopentan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 65190921
N-(1-hydroxy-3-methylpentan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 106176392
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893
(3S)-N-[(2R)-2-methoxy-2-phenylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97428582
N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 19168010
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(1-amino-3-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 106164126) is N-(1-amino-3-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(1-amino-3-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(1-amino-3-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCC(C)(CCN)NC(=O)C1COc2ccccc2O1.
What is the InChIKey of N-(1-amino-3-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is NTHQMJSFUUGAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-15(2,8-9-16)17-14(18)13-10-19-11-6-4-5-7-12(11)20-13/h4-7,13H,3,8-10,16H2,1-2H3,(H,17,18).
What are the key properties of N-(1-amino-3-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(1-amino-3-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 278.35 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 106164126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).