(Z)-N-[1-(2,4-dimethylphenyl)ethyl]-3-hydroxy-N-methyl-4-oxohex-2-enamide

C17H23NO3 — CID 58652936

IUPAC(Z)-N-[1-(2,4-dimethylphenyl)ethyl]-3-hydroxy-N-methyl-4-oxohex-2-enamide
SMILESCCC(=O)/C(O)=C/C(=O)N(C)C(C)c1ccc(C)cc1C
InChIInChI=1S/C17H23NO3/c1-6-15(19)16(20)10-17(21)18(5)13(4)14-8-7-11(2)9-12(14)3/h7-10,13,20H,6H2,1-5H3/b16-10-
InChIKeyWRTIDBNQPGXSJD-YBEGLDIGSA-N
MW289.38 g/mol
LogP3.24
Rot. Bonds5

About (Z)-N-[1-(2,4-dimethylphenyl)ethyl]-3-hydroxy-N-methyl-4-oxohex-2-enamide

(Z)-N-[1-(2,4-dimethylphenyl)ethyl]-3-hydroxy-N-methyl-4-oxohex-2-enamide (PubChem CID 58652936) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (Z)-N-[1-(2,4-dimethylphenyl)ethyl]-3-hydroxy-N-methyl-4-oxohex-2-enamide.

Molecular Properties

Compound Name(Z)-N-[1-(2,4-dimethylphenyl)ethyl]-3-hydroxy-N-methyl-4-oxohex-2-enamide
PubChem CID58652936
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(Z)-N-[1-(2,4-dimethylphenyl)ethyl]-3-hydroxy-N-methyl-4-oxohex-2-enamide
SMILESCCC(=O)/C(O)=C/C(=O)N(C)C(C)c1ccc(C)cc1C
InChIInChI=1S/C17H23NO3/c1-6-15(19)16(20)10-17(21)18(5)13(4)14-8-7-11(2)9-12(14)3/h7-10,13,20H,6H2,1-5H3/b16-10-
InChIKeyWRTIDBNQPGXSJD-YBEGLDIGSA-N
XLogP3.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,4-dimethylphenyl)ethyl-prop-2-enylamino]acetic acid
CID 79284956
2-[1-(2,4-dimethylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266650
5-(2,4-dimethylphenyl)heptan-2-one
CID 83927995
2-[3-(2,4-dimethylphenyl)propanoyl-methylamino]propanoic acid
CID 119209194
3-[[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216029
2-(2,4-dimethylphenyl)-2-hydroxy-N,N-dimethylacetamide
CID 82126531
bis(2,4-dimethylphenyl)methyl dihydrogen phosphate
CID 69050397
2-amino-2-(2,4-dimethylphenyl)-N-methylacetohydrazide
CID 116848899
16-(2,4-dimethylphenyl)octadecanoic acid
CID 54024373
3-(2,4-dimethylphenyl)-2-ethyl-2-hydroxybutanoic acid
CID 79303671
3-[1-(2,4-dimethylphenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120980796
2-[1-(2,4-dimethylphenyl)ethylamino]butanoic acid
CID 115353088

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-(2,4-dimethylphenyl)ethyl]-3-hydroxy-N-methyl-4-oxohex-2-enamide?
The IUPAC name of (Z)-N-[1-(2,4-dimethylphenyl)ethyl]-3-hydroxy-N-methyl-4-oxohex-2-enamide (CID 58652936) is (Z)-N-[1-(2,4-dimethylphenyl)ethyl]-3-hydroxy-N-methyl-4-oxohex-2-enamide.
What is the SMILES notation for (Z)-N-[1-(2,4-dimethylphenyl)ethyl]-3-hydroxy-N-methyl-4-oxohex-2-enamide?
The canonical SMILES for (Z)-N-[1-(2,4-dimethylphenyl)ethyl]-3-hydroxy-N-methyl-4-oxohex-2-enamide is CCC(=O)/C(O)=C/C(=O)N(C)C(C)c1ccc(C)cc1C.
What is the InChIKey of (Z)-N-[1-(2,4-dimethylphenyl)ethyl]-3-hydroxy-N-methyl-4-oxohex-2-enamide?
The InChIKey is WRTIDBNQPGXSJD-YBEGLDIGSA-N. The full InChI is InChI=1S/C17H23NO3/c1-6-15(19)16(20)10-17(21)18(5)13(4)14-8-7-11(2)9-12(14)3/h7-10,13,20H,6H2,1-5H3/b16-10-.
What are the key properties of (Z)-N-[1-(2,4-dimethylphenyl)ethyl]-3-hydroxy-N-methyl-4-oxohex-2-enamide?
(Z)-N-[1-(2,4-dimethylphenyl)ethyl]-3-hydroxy-N-methyl-4-oxohex-2-enamide has a molecular weight of 289.38 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-(2,4-dimethylphenyl)ethyl]-3-hydroxy-N-methyl-4-oxohex-2-enamide is sourced from PubChem (CID 58652936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).