N-butyl-2-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide

C17H23NO2 — CID 81112825

IUPACN-butyl-2-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide
SMILESCCCCN(C)C(=O)c1cc(C)ccc1C#CCCO
InChIInChI=1S/C17H23NO2/c1-4-5-11-18(3)17(20)16-13-14(2)9-10-15(16)8-6-7-12-19/h9-10,13,19H,4-5,7,11-12H2,1-3H3
InChIKeyAWQFVGLTNRBKHB-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.60
Rot. Bonds5

About N-butyl-2-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide

N-butyl-2-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide (PubChem CID 81112825) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is N-butyl-2-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide.

Molecular Properties

Compound NameN-butyl-2-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide
PubChem CID81112825
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC NameN-butyl-2-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide
SMILESCCCCN(C)C(=O)c1cc(C)ccc1C#CCCO
InChIInChI=1S/C17H23NO2/c1-4-5-11-18(3)17(20)16-13-14(2)9-10-15(16)8-6-7-12-19/h9-10,13,19H,4-5,7,11-12H2,1-3H3
InChIKeyAWQFVGLTNRBKHB-UHFFFAOYSA-N
XLogP2.60
TPSA40.54 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 ≤ 52.60
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

2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide
CID 81111205
2-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 81112952
N-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
CID 81111247
N-[3-(dimethylamino)propyl]-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 81112055
2-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)-5-methylbenzamide
CID 81112859
N-ethyl-2-(4-hydroxybut-1-ynyl)-5-methyl-N-(2-methylpropyl)benzamide
CID 81112077
2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,5-dimethylbenzamide
CID 81111937
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide
CID 112663383
N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-propylbenzamide
CID 81111571
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-propan-2-yloxyethyl)benzamide
CID 81112599
N-butyl-2-hydrazinyl-N,5-dimethylbenzamide
CID 62510784
3-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-pentylbenzamide
CID 115999900

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide?
The IUPAC name of N-butyl-2-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide (CID 81112825) is N-butyl-2-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide.
What is the SMILES notation for N-butyl-2-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide?
The canonical SMILES for N-butyl-2-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide is CCCCN(C)C(=O)c1cc(C)ccc1C#CCCO.
What is the InChIKey of N-butyl-2-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide?
The InChIKey is AWQFVGLTNRBKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-4-5-11-18(3)17(20)16-13-14(2)9-10-15(16)8-6-7-12-19/h9-10,13,19H,4-5,7,11-12H2,1-3H3.
What are the key properties of N-butyl-2-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide?
N-butyl-2-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide has a molecular weight of 273.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide is sourced from PubChem (CID 81112825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).