N-[4-[2-[(1-hydroxy-4,4-dimethylpentan-2-yl)-methylamino]-2-oxoethyl]phenyl]prop-2-enamide

C19H28N2O3 — CID 166420233

IUPACN-[4-[2-[(1-hydroxy-4,4-dimethylpentan-2-yl)-methylamino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CC(=O)N(C)C(CO)CC(C)(C)C)cc1
InChIInChI=1S/C19H28N2O3/c1-6-17(23)20-15-9-7-14(8-10-15)11-18(24)21(5)16(13-22)12-19(2,3)4/h6-10,16,22H,1,11-13H2,2-5H3,(H,20,23)
InChIKeyYUNJJSNPVBWJPB-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.61
Rot. Bonds7

About N-[4-[2-[(1-hydroxy-4,4-dimethylpentan-2-yl)-methylamino]-2-oxoethyl]phenyl]prop-2-enamide

N-[4-[2-[(1-hydroxy-4,4-dimethylpentan-2-yl)-methylamino]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 166420233) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is N-[4-[2-[(1-hydroxy-4,4-dimethylpentan-2-yl)-methylamino]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-[(1-hydroxy-4,4-dimethylpentan-2-yl)-methylamino]-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID166420233
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC NameN-[4-[2-[(1-hydroxy-4,4-dimethylpentan-2-yl)-methylamino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CC(=O)N(C)C(CO)CC(C)(C)C)cc1
InChIInChI=1S/C19H28N2O3/c1-6-17(23)20-15-9-7-14(8-10-15)11-18(24)21(5)16(13-22)12-19(2,3)4/h6-10,16,22H,1,11-13H2,2-5H3,(H,20,23)
InChIKeyYUNJJSNPVBWJPB-UHFFFAOYSA-N
XLogP2.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
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-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421188
methyl 2-[4-(prop-2-enoylamino)phenyl]acetate
CID 14209754
N-[4-[2-(dioctylamino)-2-oxoethyl]phenyl]prop-2-enamide
CID 166427310
N-[4-[2-[methyl(oxan-4-ylmethyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420245
N-[4-(aminomethyl)phenyl]prop-2-enamide
CID 82503451
N-[4-[2-oxo-2-[prop-2-ynyl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]prop-2-enamide
CID 166421241
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-N-methyl-2-phenylacetamide
CID 2106709
1-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]cyclopentane-1-carboxamide
CID 166421213
1-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]cyclobutane-1-carboxamide
CID 166421359
4-[4-[2-(dimethylamino)-2-oxoethyl]anilino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133632
N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]prop-2-enamide
CID 166406056
N-[3-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420345

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(1-hydroxy-4,4-dimethylpentan-2-yl)-methylamino]-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-[(1-hydroxy-4,4-dimethylpentan-2-yl)-methylamino]-2-oxoethyl]phenyl]prop-2-enamide (CID 166420233) is N-[4-[2-[(1-hydroxy-4,4-dimethylpentan-2-yl)-methylamino]-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-[(1-hydroxy-4,4-dimethylpentan-2-yl)-methylamino]-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-[(1-hydroxy-4,4-dimethylpentan-2-yl)-methylamino]-2-oxoethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CC(=O)N(C)C(CO)CC(C)(C)C)cc1.
What is the InChIKey of N-[4-[2-[(1-hydroxy-4,4-dimethylpentan-2-yl)-methylamino]-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is YUNJJSNPVBWJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-6-17(23)20-15-9-7-14(8-10-15)11-18(24)21(5)16(13-22)12-19(2,3)4/h6-10,16,22H,1,11-13H2,2-5H3,(H,20,23).
What are the key properties of N-[4-[2-[(1-hydroxy-4,4-dimethylpentan-2-yl)-methylamino]-2-oxoethyl]phenyl]prop-2-enamide?
N-[4-[2-[(1-hydroxy-4,4-dimethylpentan-2-yl)-methylamino]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 332.44 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(1-hydroxy-4,4-dimethylpentan-2-yl)-methylamino]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166420233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).