N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-morpholin-4-ylacetamide

C28H32N2O4 — CID 160782714

IUPACN-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-morpholin-4-ylacetamide
SMILESO=C(/C=C/c1ccc(CN(CCC2=CCc3ccccc32)C(=O)CN2CCOCC2)cc1)CO
InChIInChI=1S/C28H32N2O4/c31-21-26(32)12-9-22-5-7-23(8-6-22)19-30(28(33)20-29-15-17-34-18-16-29)14-13-25-11-10-24-3-1-2-4-27(24)25/h1-9,11-12,31H,10,13-21H2/b12-9+
InChIKeySAUDOSFOTPGYNQ-FMIVXFBMSA-N
MW460.57 g/mol
LogP2.95
Rot. Bonds10

About N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-morpholin-4-ylacetamide

N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-morpholin-4-ylacetamide (PubChem CID 160782714) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-morpholin-4-ylacetamide
PubChem CID160782714
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC NameN-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-morpholin-4-ylacetamide
SMILESO=C(/C=C/c1ccc(CN(CCC2=CCc3ccccc32)C(=O)CN2CCOCC2)cc1)CO
InChIInChI=1S/C28H32N2O4/c31-21-26(32)12-9-22-5-7-23(8-6-22)19-30(28(33)20-29-15-17-34-18-16-29)14-13-25-11-10-24-3-1-2-4-27(24)25/h1-9,11-12,31H,10,13-21H2/b12-9+
InChIKeySAUDOSFOTPGYNQ-FMIVXFBMSA-N
XLogP2.95
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-methylpropanamide
CID 162200362
(E)-4-[4-[[cyclohexylmethyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one
CID 157378008
2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl-[2-(3H-inden-1-yl)ethyl]amino]ethyl pyrrolidine-1-carboxylate
CID 152921939
(E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]methyl]phenyl]but-3-en-2-one
CID 158711999
(2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid
CID 157379960
(E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethylamino]methyl]-3-nitrophenyl]but-3-en-2-one
CID 157362572
(E)-N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide
CID 6004837
N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-morpholin-4-ylethyl)carbamoyl]benzamide
CID 73096534
(E)-N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-3-phenylprop-2-enamide
CID 6012187
3-[benzyl-[3-(4-morpholin-4-ylphenyl)prop-2-enoyl]amino]propanamide
CID 72689409
(E)-N-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 22764059
(E)-1-(4-hydroxyphenyl)-5-morpholin-4-ylpent-1-en-3-one
CID 12842145

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-morpholin-4-ylacetamide (CID 160782714) is N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-morpholin-4-ylacetamide is O=C(/C=C/c1ccc(CN(CCC2=CCc3ccccc32)C(=O)CN2CCOCC2)cc1)CO.
What is the InChIKey of N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-morpholin-4-ylacetamide?
The InChIKey is SAUDOSFOTPGYNQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C28H32N2O4/c31-21-26(32)12-9-22-5-7-23(8-6-22)19-30(28(33)20-29-15-17-34-18-16-29)14-13-25-11-10-24-3-1-2-4-27(24)25/h1-9,11-12,31H,10,13-21H2/b12-9+.
What are the key properties of N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-morpholin-4-ylacetamide?
N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-morpholin-4-ylacetamide has a molecular weight of 460.57 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 160782714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).