4-tert-butyl-N-[3-(2-hydroxyethylamino)-1-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C23H28N2O4 — CID 77172820

IUPAC4-tert-butyl-N-[3-(2-hydroxyethylamino)-1-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=Cc2ccc(CO)cc2)C(=O)NCCO)cc1
InChIInChI=1S/C23H28N2O4/c1-23(2,3)19-10-8-18(9-11-19)21(28)25-20(22(29)24-12-13-26)14-16-4-6-17(15-27)7-5-16/h4-11,14,26-27H,12-13,15H2,1-3H3,(H,24,29)(H,25,28)
InChIKeyWAZGSALYANDQOM-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.36
Rot. Bonds7

About 4-tert-butyl-N-[3-(2-hydroxyethylamino)-1-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-en-2-yl]benzamide

4-tert-butyl-N-[3-(2-hydroxyethylamino)-1-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 77172820) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(2-hydroxyethylamino)-1-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(2-hydroxyethylamino)-1-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID77172820
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name4-tert-butyl-N-[3-(2-hydroxyethylamino)-1-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=Cc2ccc(CO)cc2)C(=O)NCCO)cc1
InChIInChI=1S/C23H28N2O4/c1-23(2,3)19-10-8-18(9-11-19)21(28)25-20(22(29)24-12-13-26)14-16-4-6-17(15-27)7-5-16/h4-11,14,26-27H,12-13,15H2,1-3H3,(H,24,29)(H,25,28)
InChIKeyWAZGSALYANDQOM-UHFFFAOYSA-N
XLogP2.36
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[(Z)-3-(butylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2175993
4-[2-(4-chlorophenyl)ethoxy]-N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 11978645
N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3704032
[4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate
CID 5341103
N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
CID 66812156
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-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
CID 66812259
N-[3-(2-hydroxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 3129001
1-N,4-N-bis[(E)-1-(4-fluorophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665274
N-[(E)-3-(2-hydroxyethylamino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
CID 11978413
N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-fluorophenyl)ethoxy]benzamide
CID 66812382
N-[(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 66812067

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(2-hydroxyethylamino)-1-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-(2-hydroxyethylamino)-1-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 77172820) is 4-tert-butyl-N-[3-(2-hydroxyethylamino)-1-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(2-hydroxyethylamino)-1-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-(2-hydroxyethylamino)-1-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-en-2-yl]benzamide is CC(C)(C)c1ccc(C(=O)NC(=Cc2ccc(CO)cc2)C(=O)NCCO)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-(2-hydroxyethylamino)-1-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is WAZGSALYANDQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-23(2,3)19-10-8-18(9-11-19)21(28)25-20(22(29)24-12-13-26)14-16-4-6-17(15-27)7-5-16/h4-11,14,26-27H,12-13,15H2,1-3H3,(H,24,29)(H,25,28).
What are the key properties of 4-tert-butyl-N-[3-(2-hydroxyethylamino)-1-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
4-tert-butyl-N-[3-(2-hydroxyethylamino)-1-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 396.49 g/mol, XLogP of 2.36, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(2-hydroxyethylamino)-1-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 77172820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).