N-[2-[4-(cyanomethyl)phenoxy]ethyl]-2-hydroxy-3-methoxybenzamide

C18H18N2O4 — CID 166230623

IUPACN-[2-[4-(cyanomethyl)phenoxy]ethyl]-2-hydroxy-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCOc2ccc(CC#N)cc2)c1O
InChIInChI=1S/C18H18N2O4/c1-23-16-4-2-3-15(17(16)21)18(22)20-11-12-24-14-7-5-13(6-8-14)9-10-19/h2-8,21H,9,11-12H2,1H3,(H,20,22)
InChIKeyPLOGSUZDIZOLHX-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.28
Rot. Bonds7

About N-[2-[4-(cyanomethyl)phenoxy]ethyl]-2-hydroxy-3-methoxybenzamide

N-[2-[4-(cyanomethyl)phenoxy]ethyl]-2-hydroxy-3-methoxybenzamide (PubChem CID 166230623) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-[2-[4-(cyanomethyl)phenoxy]ethyl]-2-hydroxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(cyanomethyl)phenoxy]ethyl]-2-hydroxy-3-methoxybenzamide
PubChem CID166230623
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN-[2-[4-(cyanomethyl)phenoxy]ethyl]-2-hydroxy-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCOc2ccc(CC#N)cc2)c1O
InChIInChI=1S/C18H18N2O4/c1-23-16-4-2-3-15(17(16)21)18(22)20-11-12-24-14-7-5-13(6-8-14)9-10-19/h2-8,21H,9,11-12H2,1H3,(H,20,22)
InChIKeyPLOGSUZDIZOLHX-UHFFFAOYSA-N
XLogP2.28
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-ethylphenoxy)ethyl]-2,3-dimethoxybenzamide
CID 100531701
2-[(2-hydroxy-3-methoxybenzoyl)amino]ethyl carbamate
CID 83203383
2-chloro-N-[2-[4-(cyanomethyl)phenoxy]ethyl]acetamide
CID 146086113
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-hydroxy-3-methoxybenzoate
CID 18193579
N-[2-(ethylamino)ethyl]-2-hydroxy-3-methoxybenzamide
CID 62656877
2,4,5-trimethoxy-N-[2-(4-methoxyphenoxy)ethyl]benzamide
CID 8934968
N-[2-(4-aminophenoxy)ethyl]-2,3-dihydroxybenzamide
CID 114343182
2-ethoxy-N-[2-(4-ethoxyphenoxy)ethyl]benzamide
CID 27853054
2-hydroxy-N-[2-(methanesulfonamido)ethyl]-3-methoxybenzamide
CID 43420679
N-[(4-chlorophenyl)methyl]-2-hydroxy-3-methoxybenzamide
CID 11748334
2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid
CID 114006239
(2S)-2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid
CID 114006576

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(cyanomethyl)phenoxy]ethyl]-2-hydroxy-3-methoxybenzamide?
The IUPAC name of N-[2-[4-(cyanomethyl)phenoxy]ethyl]-2-hydroxy-3-methoxybenzamide (CID 166230623) is N-[2-[4-(cyanomethyl)phenoxy]ethyl]-2-hydroxy-3-methoxybenzamide.
What is the SMILES notation for N-[2-[4-(cyanomethyl)phenoxy]ethyl]-2-hydroxy-3-methoxybenzamide?
The canonical SMILES for N-[2-[4-(cyanomethyl)phenoxy]ethyl]-2-hydroxy-3-methoxybenzamide is COc1cccc(C(=O)NCCOc2ccc(CC#N)cc2)c1O.
What is the InChIKey of N-[2-[4-(cyanomethyl)phenoxy]ethyl]-2-hydroxy-3-methoxybenzamide?
The InChIKey is PLOGSUZDIZOLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-23-16-4-2-3-15(17(16)21)18(22)20-11-12-24-14-7-5-13(6-8-14)9-10-19/h2-8,21H,9,11-12H2,1H3,(H,20,22).
What are the key properties of N-[2-[4-(cyanomethyl)phenoxy]ethyl]-2-hydroxy-3-methoxybenzamide?
N-[2-[4-(cyanomethyl)phenoxy]ethyl]-2-hydroxy-3-methoxybenzamide has a molecular weight of 326.35 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(cyanomethyl)phenoxy]ethyl]-2-hydroxy-3-methoxybenzamide is sourced from PubChem (CID 166230623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).