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

C26H29NO3 — CID 162200362

IUPACN-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)N(CCC1=CCc2ccccc21)Cc1ccc(/C=C/C(=O)CO)cc1
InChIInChI=1S/C26H29NO3/c1-19(2)26(30)27(16-15-23-13-12-22-5-3-4-6-25(22)23)17-21-9-7-20(8-10-21)11-14-24(29)18-28/h3-11,13-14,19,28H,12,15-18H2,1-2H3/b14-11+
InChIKeyZRMPSMDTPNUXQJ-SDNWHVSQSA-N
MW403.52 g/mol
LogP4.28
Rot. Bonds9

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

N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-methylpropanamide (PubChem CID 162200362) has the molecular formula C26H29NO3 and a molecular weight of 403.52 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-methylpropanamide.

Molecular Properties

Compound NameN-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-methylpropanamide
PubChem CID162200362
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC NameN-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)N(CCC1=CCc2ccccc21)Cc1ccc(/C=C/C(=O)CO)cc1
InChIInChI=1S/C26H29NO3/c1-19(2)26(30)27(16-15-23-13-12-22-5-3-4-6-25(22)23)17-21-9-7-20(8-10-21)11-14-24(29)18-28/h3-11,13-14,19,28H,12,15-18H2,1-2H3/b14-11+
InChIKeyZRMPSMDTPNUXQJ-SDNWHVSQSA-N
XLogP4.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]pyridine-3-carboxamide
CID 160936298
N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-morpholin-4-ylacetamide
CID 160782714
(E)-4-[4-[[cyclohexyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one
CID 158007970
(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
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CID 157379960
(E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethylamino]methyl]-3-nitrophenyl]but-3-en-2-one
CID 157362572
(E)-1-hydroxy-4-[4-[[[3-methyl-2-(5-methyl-3H-inden-1-yl)butyl]amino]methyl]phenyl]but-3-en-2-one
CID 159658930
(E)-1-hydroxy-4-[4-[[2-(2-methyl-3H-inden-1-yl)ethylamino]methyl]phenyl]but-3-en-2-one
CID 147158854
(E)-1-hydroxy-4-[4-[[2-[2-(trifluoromethyl)-3H-inden-1-yl]ethylamino]methyl]phenyl]but-3-en-2-one
CID 162103398
acetic acid;3H-inden-1-ylmethanol
CID 71363289

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-methylpropanamide?
The IUPAC name of N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-methylpropanamide (CID 162200362) is N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-methylpropanamide.
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-methylpropanamide?
The canonical SMILES for N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-methylpropanamide is CC(C)C(=O)N(CCC1=CCc2ccccc21)Cc1ccc(/C=C/C(=O)CO)cc1.
What is the InChIKey of N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-methylpropanamide?
The InChIKey is ZRMPSMDTPNUXQJ-SDNWHVSQSA-N. The full InChI is InChI=1S/C26H29NO3/c1-19(2)26(30)27(16-15-23-13-12-22-5-3-4-6-25(22)23)17-21-9-7-20(8-10-21)11-14-24(29)18-28/h3-11,13-14,19,28H,12,15-18H2,1-2H3/b14-11+.
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-methylpropanamide?
N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-methylpropanamide has a molecular weight of 403.52 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 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-methylpropanamide is sourced from PubChem (CID 162200362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).