3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]azepan-2-one;hydrochloride

C16H23ClN2O4 — CID 56814243

IUPAC3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]azepan-2-one;hydrochloride
SMILESCOc1cc(CNC2CCCCNC2=O)cc2c1OCCO2.Cl
InChIInChI=1S/C16H22N2O4.ClH/c1-20-13-8-11(9-14-15(13)22-7-6-21-14)10-18-12-4-2-3-5-17-16(12)19;/h8-9,12,18H,2-7,10H2,1H3,(H,17,19);1H
InChIKeyNRHZHNUXGSSYHY-UHFFFAOYSA-N
MW342.82 g/mol
LogP1.65
Rot. Bonds4

About 3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]azepan-2-one;hydrochloride

3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]azepan-2-one;hydrochloride (PubChem CID 56814243) has the molecular formula C16H23ClN2O4 and a molecular weight of 342.82 g/mol. Its IUPAC name is 3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]azepan-2-one;hydrochloride.

Molecular Properties

Compound Name3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]azepan-2-one;hydrochloride
PubChem CID56814243
Molecular FormulaC16H23ClN2O4
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Name3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]azepan-2-one;hydrochloride
SMILESCOc1cc(CNC2CCCCNC2=O)cc2c1OCCO2.Cl
InChIInChI=1S/C16H22N2O4.ClH/c1-20-13-8-11(9-14-15(13)22-7-6-21-14)10-18-12-4-2-3-5-17-16(12)19;/h8-9,12,18H,2-7,10H2,1H3,(H,17,19);1H
InChIKeyNRHZHNUXGSSYHY-UHFFFAOYSA-N
XLogP1.65
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]azepan-2-one;hydrochloride with MolForge

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Related Compounds

3-[(3,4,5-trimethoxyphenyl)methylamino]piperidin-2-one
CID 62093386
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine
CID 60590073
3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]azepan-2-one;hydrochloride
CID 56797284
3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]piperidin-2-one
CID 62093570
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 56827821
3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one
CID 60763102
3-[(3,5-dimethoxyphenyl)methylamino]piperidin-2-one
CID 62093209
N-cyclopentyloxy-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methanamine
CID 83229552
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopent-3-en-1-amine
CID 115696385
1-cyclobutyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 60790517
(3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one
CID 1059014
3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one
CID 3938018

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]azepan-2-one;hydrochloride?
The IUPAC name of 3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]azepan-2-one;hydrochloride (CID 56814243) is 3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]azepan-2-one;hydrochloride.
What is the SMILES notation for 3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]azepan-2-one;hydrochloride?
The canonical SMILES for 3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]azepan-2-one;hydrochloride is COc1cc(CNC2CCCCNC2=O)cc2c1OCCO2.Cl.
What is the InChIKey of 3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]azepan-2-one;hydrochloride?
The InChIKey is NRHZHNUXGSSYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4.ClH/c1-20-13-8-11(9-14-15(13)22-7-6-21-14)10-18-12-4-2-3-5-17-16(12)19;/h8-9,12,18H,2-7,10H2,1H3,(H,17,19);1H.
What are the key properties of 3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]azepan-2-one;hydrochloride?
3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]azepan-2-one;hydrochloride has a molecular weight of 342.82 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]azepan-2-one;hydrochloride is sourced from PubChem (CID 56814243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).