5-(4-hydroxybut-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzamide

C18H25NO2 — CID 65311375

IUPAC5-(4-hydroxybut-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzamide
SMILESCc1ccc(C#CCCO)cc1C(=O)N(C)C(C)C(C)C
InChIInChI=1S/C18H25NO2/c1-13(2)15(4)19(5)18(21)17-12-16(8-6-7-11-20)10-9-14(17)3/h9-10,12-13,15,20H,7,11H2,1-5H3
InChIKeyWWVDNKMSLKJYHS-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.85
Rot. Bonds4

About 5-(4-hydroxybut-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzamide

5-(4-hydroxybut-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzamide (PubChem CID 65311375) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzamide
PubChem CID65311375
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name5-(4-hydroxybut-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzamide
SMILESCc1ccc(C#CCCO)cc1C(=O)N(C)C(C)C(C)C
InChIInChI=1S/C18H25NO2/c1-13(2)15(4)19(5)18(21)17-12-16(8-6-7-11-20)10-9-14(17)3/h9-10,12-13,15,20H,7,11H2,1-5H3
InChIKeyWWVDNKMSLKJYHS-UHFFFAOYSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.85
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

5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide
CID 65311429
5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-(3-methylbutan-2-yl)thiophene-2-carboxamide
CID 79981401
5-(4-hydroxybut-1-ynyl)-N-(2-methoxypropyl)-2-methylbenzamide
CID 102700198
N-(2-acetamidoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide
CID 65311282
N-(2-amino-2-oxoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide
CID 65310935
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide
CID 65310862
[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone
CID 65311129
5-(4-hydroxybut-1-ynyl)-2-methyl-N-(2-sulfamoylethyl)benzamide
CID 65311185
3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide
CID 54922026
N-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
CID 65310712
[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone
CID 65311076
4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol
CID 130712503

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzamide (CID 65311375) is 5-(4-hydroxybut-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzamide is Cc1ccc(C#CCCO)cc1C(=O)N(C)C(C)C(C)C.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzamide?
The InChIKey is WWVDNKMSLKJYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-13(2)15(4)19(5)18(21)17-12-16(8-6-7-11-20)10-9-14(17)3/h9-10,12-13,15,20H,7,11H2,1-5H3.
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzamide?
5-(4-hydroxybut-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzamide has a molecular weight of 287.40 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzamide is sourced from PubChem (CID 65311375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).