N-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide

C16H21NO2 — CID 115999982

IUPACN-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
SMILESCCC(C)N(C)C(=O)c1cc(C)cc(C#CCO)c1
InChIInChI=1S/C16H21NO2/c1-5-13(3)17(4)16(19)15-10-12(2)9-14(11-15)7-6-8-18/h9-11,13,18H,5,8H2,1-4H3
InChIKeyBFCXEQYAGZVINP-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.21
Rot. Bonds3

About N-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide

N-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide (PubChem CID 115999982) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is N-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
PubChem CID115999982
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC NameN-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
SMILESCCC(C)N(C)C(=O)c1cc(C)cc(C#CCO)c1
InChIInChI=1S/C16H21NO2/c1-5-13(3)17(4)16(19)15-10-12(2)9-14(11-15)7-6-8-18/h9-11,13,18H,5,8H2,1-4H3
InChIKeyBFCXEQYAGZVINP-UHFFFAOYSA-N
XLogP2.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(3-methylbutan-2-yl)benzamide
CID 115999918
N-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 54922346
N-ethyl-3-(3-hydroxyprop-1-ynyl)-5-methyl-N-(2-methylpropyl)benzamide
CID 115999998
ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate
CID 115999968
N-butan-2-yl-2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 54921765
3-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(oxan-4-yl)benzamide
CID 115999931
3-(3-hydroxyprop-1-ynyl)-5-methyl-N-pentylbenzamide
CID 115999826
3-(3-hydroxyprop-1-ynyl)-5-methyl-N-(1-methylcyclopropyl)benzamide
CID 113485875
3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide
CID 115999776
azepan-1-yl-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 115999799
3-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-pentylbenzamide
CID 115999900
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpentanamide
CID 107577890

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide?
The IUPAC name of N-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide (CID 115999982) is N-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide.
What is the SMILES notation for N-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide?
The canonical SMILES for N-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide is CCC(C)N(C)C(=O)c1cc(C)cc(C#CCO)c1.
What is the InChIKey of N-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide?
The InChIKey is BFCXEQYAGZVINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-5-13(3)17(4)16(19)15-10-12(2)9-14(11-15)7-6-8-18/h9-11,13,18H,5,8H2,1-4H3.
What are the key properties of N-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide?
N-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide has a molecular weight of 259.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide is sourced from PubChem (CID 115999982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).