N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide

C20H22N2O4 — CID 3704032

IUPACN-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NCCO)cc1
InChIInChI=1S/C20H22N2O4/c1-2-26-17-10-8-15(9-11-17)14-18(20(25)21-12-13-23)22-19(24)16-6-4-3-5-7-16/h3-11,14,23H,2,12-13H2,1H3,(H,21,25)(H,22,24)
InChIKeyXRMCDAWQAXYFQC-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.96
Rot. Bonds8

About N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide

N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3704032) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID3704032
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC NameN-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NCCO)cc1
InChIInChI=1S/C20H22N2O4/c1-2-26-17-10-8-15(9-11-17)14-18(20(25)21-12-13-23)22-19(24)16-6-4-3-5-7-16/h3-11,14,23H,2,12-13H2,1H3,(H,21,25)(H,22,24)
InChIKeyXRMCDAWQAXYFQC-UHFFFAOYSA-N
XLogP1.96
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
CID 142847335
[4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate
CID 5341103
N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-iodophenyl)ethoxy]benzamide
CID 66823913
N-[1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6321124
N-[3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 4300653
N-[1-(3,4-diethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 3738627
N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3094240
N-[(E)-3-(4-chloroanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6371335
N-[3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3735043
N-[3-(4-ethoxyanilino)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5167576
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
N-[1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-phenylethoxy)benzamide
CID 66812193

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 3704032) is N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NCCO)cc1.
What is the InChIKey of N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is XRMCDAWQAXYFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-2-26-17-10-8-15(9-11-17)14-18(20(25)21-12-13-23)22-19(24)16-6-4-3-5-7-16/h3-11,14,23H,2,12-13H2,1H3,(H,21,25)(H,22,24).
What are the key properties of N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?
N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 354.41 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3704032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).