2-(4-chloro-2,5-dimethylphenoxy)-N-(3-methylbut-1-ynyl)butanamide

C17H22ClNO2 — CID 70626788

IUPAC2-(4-chloro-2,5-dimethylphenoxy)-N-(3-methylbut-1-ynyl)butanamide
SMILESCCC(Oc1cc(C)c(Cl)cc1C)C(=O)NC#CC(C)C
InChIInChI=1S/C17H22ClNO2/c1-6-15(17(20)19-8-7-11(2)3)21-16-10-12(4)14(18)9-13(16)5/h9-11,15H,6H2,1-5H3,(H,19,20)
InChIKeyWBWKWXZMDAYXMU-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.85
Rot. Bonds4

About 2-(4-chloro-2,5-dimethylphenoxy)-N-(3-methylbut-1-ynyl)butanamide

2-(4-chloro-2,5-dimethylphenoxy)-N-(3-methylbut-1-ynyl)butanamide (PubChem CID 70626788) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 2-(4-chloro-2,5-dimethylphenoxy)-N-(3-methylbut-1-ynyl)butanamide.

Molecular Properties

Compound Name2-(4-chloro-2,5-dimethylphenoxy)-N-(3-methylbut-1-ynyl)butanamide
PubChem CID70626788
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name2-(4-chloro-2,5-dimethylphenoxy)-N-(3-methylbut-1-ynyl)butanamide
SMILESCCC(Oc1cc(C)c(Cl)cc1C)C(=O)NC#CC(C)C
InChIInChI=1S/C17H22ClNO2/c1-6-15(17(20)19-8-7-11(2)3)21-16-10-12(4)14(18)9-13(16)5/h9-11,15H,6H2,1-5H3,(H,19,20)
InChIKeyWBWKWXZMDAYXMU-UHFFFAOYSA-N
XLogP3.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dimethylphenoxy)-N-propan-2-ylbutanamide
CID 53289143
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)pentanehydrazide
CID 83047266
2-(2,4-dimethylphenoxy)-N-ethylbutanamide
CID 53289122
N-(2-chlorophenyl)-2-(2,5-dimethylphenoxy)butanamide
CID 132760463
(2S)-2-(2,4-dimethylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
CID 99133147
2-(2,5-dimethylphenoxy)-N-(2-methylpropyl)butanamide
CID 53284304
(2R)-2-(4-chloro-3-methylphenoxy)-N-(4-propan-2-ylphenyl)butanamide
CID 99133228
2-(4-amino-2,5-dimethylphenoxy)butanamide
CID 63181047
(2R)-N-[(2S)-butan-2-yl]-2-(2-chlorophenoxy)butanamide
CID 38013268
2-(2,5-dimethylphenoxy)butanehydrazide
CID 54792983
(2S)-2-(2-chlorophenoxy)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide
CID 94020068
(2S)-2-(2,5-dimethylphenoxy)-N-[(1R)-1-phenylethyl]butanamide
CID 28564545

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-dimethylphenoxy)-N-(3-methylbut-1-ynyl)butanamide?
The IUPAC name of 2-(4-chloro-2,5-dimethylphenoxy)-N-(3-methylbut-1-ynyl)butanamide (CID 70626788) is 2-(4-chloro-2,5-dimethylphenoxy)-N-(3-methylbut-1-ynyl)butanamide.
What is the SMILES notation for 2-(4-chloro-2,5-dimethylphenoxy)-N-(3-methylbut-1-ynyl)butanamide?
The canonical SMILES for 2-(4-chloro-2,5-dimethylphenoxy)-N-(3-methylbut-1-ynyl)butanamide is CCC(Oc1cc(C)c(Cl)cc1C)C(=O)NC#CC(C)C.
What is the InChIKey of 2-(4-chloro-2,5-dimethylphenoxy)-N-(3-methylbut-1-ynyl)butanamide?
The InChIKey is WBWKWXZMDAYXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-6-15(17(20)19-8-7-11(2)3)21-16-10-12(4)14(18)9-13(16)5/h9-11,15H,6H2,1-5H3,(H,19,20).
What are the key properties of 2-(4-chloro-2,5-dimethylphenoxy)-N-(3-methylbut-1-ynyl)butanamide?
2-(4-chloro-2,5-dimethylphenoxy)-N-(3-methylbut-1-ynyl)butanamide has a molecular weight of 307.82 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,5-dimethylphenoxy)-N-(3-methylbut-1-ynyl)butanamide is sourced from PubChem (CID 70626788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).