N-(3,3-dimethyl-1-phenylbutyl)-4-methoxybut-2-ynamide

C17H23NO2 — CID 166243946

IUPACN-(3,3-dimethyl-1-phenylbutyl)-4-methoxybut-2-ynamide
SMILESCOCC#CC(=O)NC(CC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H23NO2/c1-17(2,3)13-15(14-9-6-5-7-10-14)18-16(19)11-8-12-20-4/h5-7,9-10,15H,12-13H2,1-4H3,(H,18,19)
InChIKeyJPWHOIOGIJNJBC-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.93
Rot. Bonds4

About N-(3,3-dimethyl-1-phenylbutyl)-4-methoxybut-2-ynamide

N-(3,3-dimethyl-1-phenylbutyl)-4-methoxybut-2-ynamide (PubChem CID 166243946) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is N-(3,3-dimethyl-1-phenylbutyl)-4-methoxybut-2-ynamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-1-phenylbutyl)-4-methoxybut-2-ynamide
PubChem CID166243946
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC NameN-(3,3-dimethyl-1-phenylbutyl)-4-methoxybut-2-ynamide
SMILESCOCC#CC(=O)NC(CC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H23NO2/c1-17(2,3)13-15(14-9-6-5-7-10-14)18-16(19)11-8-12-20-4/h5-7,9-10,15H,12-13H2,1-4H3,(H,18,19)
InChIKeyJPWHOIOGIJNJBC-UHFFFAOYSA-N
XLogP2.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-dimethyl-1-phenylbutyl)-2-methyl-3-(methylamino)propanamide
CID 79196257
N-(3,3-dimethyl-1-phenylbutyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119724674
2-[2-[(3,3-dimethyl-1-phenylbutyl)amino]-2-oxoethoxy]acetic acid
CID 61329225
2-amino-N-(3,3-dimethyl-1-phenylbutyl)-3,3-dimethylbutanamide
CID 76893437
methyl (2S)-2-[(3,3-dimethyl-1-phenylbutyl)amino]propanoate
CID 43786798
3-amino-N-(3,3-dimethyl-1-phenylbutyl)butanamide
CID 60837199
(2S)-2-amino-N-(3,3-dimethyl-1-phenylbutyl)-4-methylpentanamide
CID 61155123
5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide
CID 63524050
N-(2-hydroxy-1-phenylethyl)but-2-ynamide
CID 106741644
2-(butan-2-ylamino)-N-(3,3-dimethyl-1-phenylbutyl)acetamide
CID 60853926
2-amino-N-(3,3-dimethyl-1-phenylbutyl)hexanamide
CID 60853479
[3,3-dimethyl-1-(sulfamoylamino)butyl]benzene
CID 112684756

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-1-phenylbutyl)-4-methoxybut-2-ynamide?
The IUPAC name of N-(3,3-dimethyl-1-phenylbutyl)-4-methoxybut-2-ynamide (CID 166243946) is N-(3,3-dimethyl-1-phenylbutyl)-4-methoxybut-2-ynamide.
What is the SMILES notation for N-(3,3-dimethyl-1-phenylbutyl)-4-methoxybut-2-ynamide?
The canonical SMILES for N-(3,3-dimethyl-1-phenylbutyl)-4-methoxybut-2-ynamide is COCC#CC(=O)NC(CC(C)(C)C)c1ccccc1.
What is the InChIKey of N-(3,3-dimethyl-1-phenylbutyl)-4-methoxybut-2-ynamide?
The InChIKey is JPWHOIOGIJNJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-17(2,3)13-15(14-9-6-5-7-10-14)18-16(19)11-8-12-20-4/h5-7,9-10,15H,12-13H2,1-4H3,(H,18,19).
What are the key properties of N-(3,3-dimethyl-1-phenylbutyl)-4-methoxybut-2-ynamide?
N-(3,3-dimethyl-1-phenylbutyl)-4-methoxybut-2-ynamide has a molecular weight of 273.38 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-1-phenylbutyl)-4-methoxybut-2-ynamide is sourced from PubChem (CID 166243946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).