2-phenyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide

C17H23NO2 — CID 145466046

IUPAC2-phenyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide
SMILESC=C(C)C(=O)C(NC(=O)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C17H23NO2/c1-12(2)15(20)16(17(3,4)5)18-14(19)11-13-9-7-6-8-10-13/h6-10,16H,1,11H2,2-5H3,(H,18,19)
InChIKeyDDPFXTCVOYOVQD-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.91
Rot. Bonds5

About 2-phenyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide

2-phenyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide (PubChem CID 145466046) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-phenyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide.

Molecular Properties

Compound Name2-phenyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide
PubChem CID145466046
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-phenyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide
SMILESC=C(C)C(=O)C(NC(=O)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C17H23NO2/c1-12(2)15(20)16(17(3,4)5)18-14(19)11-13-9-7-6-8-10-13/h6-10,16H,1,11H2,2-5H3,(H,18,19)
InChIKeyDDPFXTCVOYOVQD-UHFFFAOYSA-N
XLogP2.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-3,3-dimethylbutan-2-yl]-2-phenylacetamide
CID 42561776
(4,4-dimethyl-2-oxo-1-phenylpentan-3-yl)carbamic acid
CID 69102432
2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467961
(2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 103926387
2-[[2-(3-aminophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 65350441
2-[[2-(4-aminophenyl)acetyl]amino]-3,3-dimethylbutanamide
CID 119778141
2-[[2-(4-ethoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467461
2-phenyl-N-(2,2,2-tribromo-1-hydroxyethyl)acetamide
CID 117066138
tert-butyl 2-[phenyl-[(2-phenylacetyl)amino]methyl]prop-2-enoate
CID 101412885
N-(1-methoxy-2-methylpropyl)-2-phenylacetamide
CID 58769252
(2R)-2-acetamido-N-benzyl-3,3-dimethylbutanamide
CID 53364150
2-phenyl-N-[2-phenyl-1-[(2-phenylacetyl)amino]ethyl]acetamide
CID 71457306

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide?
The IUPAC name of 2-phenyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide (CID 145466046) is 2-phenyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide.
What is the SMILES notation for 2-phenyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide?
The canonical SMILES for 2-phenyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide is C=C(C)C(=O)C(NC(=O)Cc1ccccc1)C(C)(C)C.
What is the InChIKey of 2-phenyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide?
The InChIKey is DDPFXTCVOYOVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12(2)15(20)16(17(3,4)5)18-14(19)11-13-9-7-6-8-10-13/h6-10,16H,1,11H2,2-5H3,(H,18,19).
What are the key properties of 2-phenyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide?
2-phenyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide has a molecular weight of 273.38 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide is sourced from PubChem (CID 145466046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).