3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride

C13H19ClN2O3 — CID 119307654

IUPAC3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride
SMILESCl.NCCC(=O)NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H18N2O3.ClH/c14-5-4-13(16)15-9-10-2-3-11-12(8-10)18-7-1-6-17-11;/h2-3,8H,1,4-7,9,14H2,(H,15,16);1H
InChIKeyWGJHMGOHPLLNNQ-UHFFFAOYSA-N
MW286.76 g/mol
LogP1.23
Rot. Bonds4

About 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride

3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride (PubChem CID 119307654) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride
PubChem CID119307654
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride
SMILESCl.NCCC(=O)NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H18N2O3.ClH/c14-5-4-13(16)15-9-10-2-3-11-12(8-10)18-7-1-6-17-11;/h2-3,8H,1,4-7,9,14H2,(H,15,16);1H
InChIKeyWGJHMGOHPLLNNQ-UHFFFAOYSA-N
XLogP1.23
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
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N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride
CID 119266691
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide
CID 115154170
2-[1-(aminomethyl)cyclobutyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 81172247
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide
CID 70709981
6-amino-N-(1,3-benzodioxol-5-ylmethyl)hexanamide
CID 42764530
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)acetamide
CID 115157869
2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
CID 91829779
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride?
The IUPAC name of 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride (CID 119307654) is 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride?
The canonical SMILES for 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride is Cl.NCCC(=O)NCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride?
The InChIKey is WGJHMGOHPLLNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3.ClH/c14-5-4-13(16)15-9-10-2-3-11-12(8-10)18-7-1-6-17-11;/h2-3,8H,1,4-7,9,14H2,(H,15,16);1H.
What are the key properties of 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride?
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride has a molecular weight of 286.76 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride is sourced from PubChem (CID 119307654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).