2-methoxy-4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride

C14H20ClN3O2 — CID 135576363

IUPAC2-methoxy-4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride
SMILESCOc1cc(/C=N/NC2=NCCCCC2)ccc1O.Cl
InChIInChI=1S/C14H19N3O2.ClH/c1-19-13-9-11(6-7-12(13)18)10-16-17-14-5-3-2-4-8-15-14;/h6-7,9-10,18H,2-5,8H2,1H3,(H,15,17);1H/b16-10+;
InChIKeyYPQMUPHGIJHWGV-QFHYWFJHSA-N
MW297.79 g/mol
LogP2.72
Rot. Bonds3

About 2-methoxy-4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride

2-methoxy-4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride (PubChem CID 135576363) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-methoxy-4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-methoxy-4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride
PubChem CID135576363
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name2-methoxy-4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride
SMILESCOc1cc(/C=N/NC2=NCCCCC2)ccc1O.Cl
InChIInChI=1S/C14H19N3O2.ClH/c1-19-13-9-11(6-7-12(13)18)10-16-17-14-5-3-2-4-8-15-14;/h6-7,9-10,18H,2-5,8H2,1H3,(H,15,17);1H/b16-10+;
InChIKeyYPQMUPHGIJHWGV-QFHYWFJHSA-N
XLogP2.72
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methoxy-4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride with MolForge

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Related Compounds

Hydrazinecarbothioamide, 2-[(4-hydroxy-3-methoxyphenyl)methylene]-
CID 135434842
Tyrosinase-IN-1
CID 137138791
3,4-Dimethoxybenzaldehyde (6-methyl-3-oxo-2,3-dihydro-1,2,4-triazin-5-yl)hydrazone
CID 9582673
5-[(2E)-2-(4-hydroxy-3-methoxybenzylidene)hydrazinyl]-6-methyl-1,2,4-triazin-3-ol
CID 135412161
3-Hydroxy-4-Methoxybenzaldehyde Thiosemicarbazone
CID 6870649
Semicarbazide, 1-(4-hydroxy-3-methoxybenzylidene)-3-thio-
CID 135704545
N-[(E)-(4-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 9565687
4-[(2,6-Diamino-4,5-dihydropyrimidin-5-yl)methyl]-2-methoxyphenol
CID 44344587
5-[(2,6-Diamino-4,5-dihydropyrimidin-5-yl)methyl]-2-methoxyphenol
CID 44345025
N'-(4-Hydroxy-3-methoxybenzylidene)hexadecanohydrazide
CID 136499958
(Z)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]octadec-9-enamide
CID 145982880
5-[(E)-(2,6-dimethylpiperidin-1-yl)iminomethyl]-2-methoxyphenol
CID 9675390

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride?
The IUPAC name of 2-methoxy-4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride (CID 135576363) is 2-methoxy-4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride.
What is the SMILES notation for 2-methoxy-4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride?
The canonical SMILES for 2-methoxy-4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride is COc1cc(/C=N/NC2=NCCCCC2)ccc1O.Cl.
What is the InChIKey of 2-methoxy-4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride?
The InChIKey is YPQMUPHGIJHWGV-QFHYWFJHSA-N. The full InChI is InChI=1S/C14H19N3O2.ClH/c1-19-13-9-11(6-7-12(13)18)10-16-17-14-5-3-2-4-8-15-14;/h6-7,9-10,18H,2-5,8H2,1H3,(H,15,17);1H/b16-10+;.
What are the key properties of 2-methoxy-4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride?
2-methoxy-4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride has a molecular weight of 297.79 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride is sourced from PubChem (CID 135576363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).