(5-amino-4-ethoxy-2-hydroxyphenyl)-phenylmethanone;N-[2-(4-aminophenyl)ethyl]prop-2-enamide

C26H29N3O4 — CID 144837585

IUPAC(5-amino-4-ethoxy-2-hydroxyphenyl)-phenylmethanone;N-[2-(4-aminophenyl)ethyl]prop-2-enamide
SMILESC=CC(=O)NCCc1ccc(N)cc1.CCOc1cc(O)c(C(=O)c2ccccc2)cc1N
InChIInChI=1S/C15H15NO3.C11H14N2O/c1-2-19-14-9-13(17)11(8-12(14)16)15(18)10-6-4-3-5-7-10;1-2-11(14)13-8-7-9-3-5-10(12)6-4-9/h3-9,17H,2,16H2,1H3;2-6H,1,7-8,12H2,(H,13,14)
InChIKeyPGDIKKQCDXLXJC-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.72
Rot. Bonds8

About (5-amino-4-ethoxy-2-hydroxyphenyl)-phenylmethanone;N-[2-(4-aminophenyl)ethyl]prop-2-enamide

(5-amino-4-ethoxy-2-hydroxyphenyl)-phenylmethanone;N-[2-(4-aminophenyl)ethyl]prop-2-enamide (PubChem CID 144837585) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is (5-amino-4-ethoxy-2-hydroxyphenyl)-phenylmethanone;N-[2-(4-aminophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(5-amino-4-ethoxy-2-hydroxyphenyl)-phenylmethanone;N-[2-(4-aminophenyl)ethyl]prop-2-enamide
PubChem CID144837585
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name(5-amino-4-ethoxy-2-hydroxyphenyl)-phenylmethanone;N-[2-(4-aminophenyl)ethyl]prop-2-enamide
SMILESC=CC(=O)NCCc1ccc(N)cc1.CCOc1cc(O)c(C(=O)c2ccccc2)cc1N
InChIInChI=1S/C15H15NO3.C11H14N2O/c1-2-19-14-9-13(17)11(8-12(14)16)15(18)10-6-4-3-5-7-10;1-2-11(14)13-8-7-9-3-5-10(12)6-4-9/h3-9,17H,2,16H2,1H3;2-6H,1,7-8,12H2,(H,13,14)
InChIKeyPGDIKKQCDXLXJC-UHFFFAOYSA-N
XLogP3.72
TPSA127.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide
CID 136646297
2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl prop-2-enoate
CID 137132941
[5-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone
CID 22643675
N-[2-(4-benzoyl-3-hydroxyphenoxy)ethyl]prop-2-enamide
CID 70580651
N-[2-(4-aminophenyl)ethyl]-2-(2-ethoxyphenoxy)acetamide
CID 119548058
(4-amino-2-ethoxyphenyl)-phenylmethanone
CID 23323350
N-[[4-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)diazenyl]phenyl]methyl]prop-2-enamide
CID 136646298
methanol;N-(2-phenylethyl)prop-2-enamide;prop-2-enamide
CID 175300118
2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl 2-methylpropanoate
CID 144837612
N-[(5-benzoyl-4-hydroxy-2-methylphenyl)methyl]prop-2-enamide
CID 23404988
1-(4-benzoyl-3-ethoxyphenyl)prop-2-en-1-one
CID 90156822
4-(2-aminoethyl)benzene-1,2-diol;N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
CID 175123795

Frequently Asked Questions

What is the IUPAC name of (5-amino-4-ethoxy-2-hydroxyphenyl)-phenylmethanone;N-[2-(4-aminophenyl)ethyl]prop-2-enamide?
The IUPAC name of (5-amino-4-ethoxy-2-hydroxyphenyl)-phenylmethanone;N-[2-(4-aminophenyl)ethyl]prop-2-enamide (CID 144837585) is (5-amino-4-ethoxy-2-hydroxyphenyl)-phenylmethanone;N-[2-(4-aminophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (5-amino-4-ethoxy-2-hydroxyphenyl)-phenylmethanone;N-[2-(4-aminophenyl)ethyl]prop-2-enamide?
The canonical SMILES for (5-amino-4-ethoxy-2-hydroxyphenyl)-phenylmethanone;N-[2-(4-aminophenyl)ethyl]prop-2-enamide is C=CC(=O)NCCc1ccc(N)cc1.CCOc1cc(O)c(C(=O)c2ccccc2)cc1N.
What is the InChIKey of (5-amino-4-ethoxy-2-hydroxyphenyl)-phenylmethanone;N-[2-(4-aminophenyl)ethyl]prop-2-enamide?
The InChIKey is PGDIKKQCDXLXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3.C11H14N2O/c1-2-19-14-9-13(17)11(8-12(14)16)15(18)10-6-4-3-5-7-10;1-2-11(14)13-8-7-9-3-5-10(12)6-4-9/h3-9,17H,2,16H2,1H3;2-6H,1,7-8,12H2,(H,13,14).
What are the key properties of (5-amino-4-ethoxy-2-hydroxyphenyl)-phenylmethanone;N-[2-(4-aminophenyl)ethyl]prop-2-enamide?
(5-amino-4-ethoxy-2-hydroxyphenyl)-phenylmethanone;N-[2-(4-aminophenyl)ethyl]prop-2-enamide has a molecular weight of 447.54 g/mol, XLogP of 3.72, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-4-ethoxy-2-hydroxyphenyl)-phenylmethanone;N-[2-(4-aminophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 144837585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).