N-[(4-ethoxy-3-methylphenyl)methyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide

C20H22N2O4 — CID 166412477

IUPACN-[(4-ethoxy-3-methylphenyl)methyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)NCc2ccc(OCC)c(C)c2)c1
InChIInChI=1S/C20H22N2O4/c1-4-19(24)22-15-7-8-17(23)16(11-15)20(25)21-12-14-6-9-18(26-5-2)13(3)10-14/h4,6-11,23H,1,5,12H2,2-3H3,(H,21,25)(H,22,24)
InChIKeyFTQNLWYYJHKRNY-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.15
Rot. Bonds7

About N-[(4-ethoxy-3-methylphenyl)methyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide

N-[(4-ethoxy-3-methylphenyl)methyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide (PubChem CID 166412477) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[(4-ethoxy-3-methylphenyl)methyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[(4-ethoxy-3-methylphenyl)methyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
PubChem CID166412477
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC NameN-[(4-ethoxy-3-methylphenyl)methyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)NCc2ccc(OCC)c(C)c2)c1
InChIInChI=1S/C20H22N2O4/c1-4-19(24)22-15-7-8-17(23)16(11-15)20(25)21-12-14-6-9-18(26-5-2)13(3)10-14/h4,6-11,23H,1,5,12H2,2-3H3,(H,21,25)(H,22,24)
InChIKeyFTQNLWYYJHKRNY-UHFFFAOYSA-N
XLogP3.15
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-diethoxyphenyl)prop-2-enamide
CID 43616319
N-[(4-ethoxy-3-methylphenyl)methyl]furan-2-carboxamide
CID 110781919
N-[(3-ethoxy-4-hydroxyphenyl)methyl]-2,3-dihydroxybenzamide
CID 146301946
(E)-N-(4-ethoxy-3-methylphenyl)-4,4-dimethylpent-2-enamide
CID 86950140
N-[(4-ethoxy-3-methylphenyl)methyl]-2-(hydroxymethyl)butanamide
CID 115186556
N-[(4-ethoxy-3-methylphenyl)methyl]-3-methoxybenzamide
CID 110781923
N-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 115165723
3-amino-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanamide
CID 115154979
4-amino-N-[(4-ethoxy-3-methylphenyl)methyl]pentanamide
CID 115156704
N-[(4-ethoxy-3-methylphenyl)methyl]azetidine-3-carboxamide
CID 115158856
N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412408
N-[(4-ethoxy-3-methylphenyl)methyl]-6-(furan-2-yl)-2-oxo-1H-pyridine-3-carboxamide
CID 56804875

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-3-methylphenyl)methyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[(4-ethoxy-3-methylphenyl)methyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide (CID 166412477) is N-[(4-ethoxy-3-methylphenyl)methyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[(4-ethoxy-3-methylphenyl)methyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[(4-ethoxy-3-methylphenyl)methyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(O)c(C(=O)NCc2ccc(OCC)c(C)c2)c1.
What is the InChIKey of N-[(4-ethoxy-3-methylphenyl)methyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide?
The InChIKey is FTQNLWYYJHKRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-4-19(24)22-15-7-8-17(23)16(11-15)20(25)21-12-14-6-9-18(26-5-2)13(3)10-14/h4,6-11,23H,1,5,12H2,2-3H3,(H,21,25)(H,22,24).
What are the key properties of N-[(4-ethoxy-3-methylphenyl)methyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide?
N-[(4-ethoxy-3-methylphenyl)methyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide has a molecular weight of 354.41 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-3-methylphenyl)methyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166412477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).