4-[2-methoxy-5-[(phenylhydrazinylidene)methyl]phenoxy]butanenitrile

C18H19N3O2 — CID 169383000

IUPAC4-[2-methoxy-5-[(phenylhydrazinylidene)methyl]phenoxy]butanenitrile
SMILESCOc1ccc(C=NNc2ccccc2)cc1OCCCC#N
InChIInChI=1S/C18H19N3O2/c1-22-17-10-9-15(13-18(17)23-12-6-5-11-19)14-20-21-16-7-3-2-4-8-16/h2-4,7-10,13-14,21H,5-6,12H2,1H3
InChIKeyDYFTWFXBQYTRAB-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.82
Rot. Bonds8

About 4-[2-methoxy-5-[(phenylhydrazinylidene)methyl]phenoxy]butanenitrile

4-[2-methoxy-5-[(phenylhydrazinylidene)methyl]phenoxy]butanenitrile (PubChem CID 169383000) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[2-methoxy-5-[(phenylhydrazinylidene)methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[2-methoxy-5-[(phenylhydrazinylidene)methyl]phenoxy]butanenitrile
PubChem CID169383000
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name4-[2-methoxy-5-[(phenylhydrazinylidene)methyl]phenoxy]butanenitrile
SMILESCOc1ccc(C=NNc2ccccc2)cc1OCCCC#N
InChIInChI=1S/C18H19N3O2/c1-22-17-10-9-15(13-18(17)23-12-6-5-11-19)14-20-21-16-7-3-2-4-8-16/h2-4,7-10,13-14,21H,5-6,12H2,1H3
InChIKeyDYFTWFXBQYTRAB-UHFFFAOYSA-N
XLogP3.82
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-methoxy-4-[(Z)-(phenylhydrazinylidene)methyl]phenoxy]acetonitrile
CID 6054346
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]aniline
CID 110337885
[[3-(4-cyanobutoxy)-4-methoxyphenyl]methylideneamino]thiourea
CID 168535646
N-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382744
N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]aniline
CID 169382210
4-fluoro-N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]aniline
CID 110840797
benzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612568
4-[(2Z)-2-[(4-methoxy-3-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 9012910
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]aniline
CID 6073337
2-[4-[(Z)-[(4-fluorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 9076523
N-[[3-(aminomethyl)-4-methoxyphenyl]methylideneamino]aniline
CID 169383589
N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-methylaniline
CID 5084766

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-[(phenylhydrazinylidene)methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[2-methoxy-5-[(phenylhydrazinylidene)methyl]phenoxy]butanenitrile (CID 169383000) is 4-[2-methoxy-5-[(phenylhydrazinylidene)methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[2-methoxy-5-[(phenylhydrazinylidene)methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[2-methoxy-5-[(phenylhydrazinylidene)methyl]phenoxy]butanenitrile is COc1ccc(C=NNc2ccccc2)cc1OCCCC#N.
What is the InChIKey of 4-[2-methoxy-5-[(phenylhydrazinylidene)methyl]phenoxy]butanenitrile?
The InChIKey is DYFTWFXBQYTRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-22-17-10-9-15(13-18(17)23-12-6-5-11-19)14-20-21-16-7-3-2-4-8-16/h2-4,7-10,13-14,21H,5-6,12H2,1H3.
What are the key properties of 4-[2-methoxy-5-[(phenylhydrazinylidene)methyl]phenoxy]butanenitrile?
4-[2-methoxy-5-[(phenylhydrazinylidene)methyl]phenoxy]butanenitrile has a molecular weight of 309.37 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-5-[(phenylhydrazinylidene)methyl]phenoxy]butanenitrile is sourced from PubChem (CID 169383000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).