4-[2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethyl]pyridine;hydrochloride

C17H20ClNO3 — CID 22733988

IUPAC4-[2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethyl]pyridine;hydrochloride
SMILESCOc1ccc(CCc2ccncc2)c2c1OCCCO2.Cl
InChIInChI=1S/C17H19NO3.ClH/c1-19-15-6-5-14(4-3-13-7-9-18-10-8-13)16-17(15)21-12-2-11-20-16;/h5-10H,2-4,11-12H2,1H3;1H
InChIKeyIUYACRGZBAHWIG-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.46
Rot. Bonds4

About 4-[2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethyl]pyridine;hydrochloride

4-[2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethyl]pyridine;hydrochloride (PubChem CID 22733988) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 4-[2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethyl]pyridine;hydrochloride.

Molecular Properties

Compound Name4-[2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethyl]pyridine;hydrochloride
PubChem CID22733988
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name4-[2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethyl]pyridine;hydrochloride
SMILESCOc1ccc(CCc2ccncc2)c2c1OCCCO2.Cl
InChIInChI=1S/C17H19NO3.ClH/c1-19-15-6-5-14(4-3-13-7-9-18-10-8-13)16-17(15)21-12-2-11-20-16;/h5-10H,2-4,11-12H2,1H3;1H
InChIKeyIUYACRGZBAHWIG-UHFFFAOYSA-N
XLogP3.46
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethyl]pyridine;hydrochloride with MolForge

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Related Compounds

4-methoxy-7-propyl-1,3-benzodioxole
CID 14601156
4-(2-pyridin-4-ylethyl)pyridine;hydrochloride
CID 18530302
4-(2-pyridin-4-ylethyl)pyridine;dihydrochloride
CID 131859960
4-[(7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-yl)methylsulfanyl]pyridine
CID 22733917
4-[2-[2,4,5-tris(2-pyridin-4-ylethyl)phenyl]ethyl]pyridine
CID 58825419
8-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 82461727
(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)methanamine
CID 84767883
1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 77090071
(1R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine
CID 99930753
3-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)propanenitrile
CID 84777196
4-(2-methoxysulfanylethyl)pyridine
CID 144565327
N-(3,5-dichloro-4-pyridinyl)-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 22734027

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethyl]pyridine;hydrochloride?
The IUPAC name of 4-[2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethyl]pyridine;hydrochloride (CID 22733988) is 4-[2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethyl]pyridine;hydrochloride.
What is the SMILES notation for 4-[2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethyl]pyridine;hydrochloride?
The canonical SMILES for 4-[2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethyl]pyridine;hydrochloride is COc1ccc(CCc2ccncc2)c2c1OCCCO2.Cl.
What is the InChIKey of 4-[2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethyl]pyridine;hydrochloride?
The InChIKey is IUYACRGZBAHWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3.ClH/c1-19-15-6-5-14(4-3-13-7-9-18-10-8-13)16-17(15)21-12-2-11-20-16;/h5-10H,2-4,11-12H2,1H3;1H.
What are the key properties of 4-[2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethyl]pyridine;hydrochloride?
4-[2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethyl]pyridine;hydrochloride has a molecular weight of 321.80 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethyl]pyridine;hydrochloride is sourced from PubChem (CID 22733988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).