3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzamide

C17H21NO3 — CID 81460826

IUPAC3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzamide
SMILESCc1ccc(C(=O)NCC2(C)CCCO2)cc1C#CCO
InChIInChI=1S/C17H21NO3/c1-13-6-7-15(11-14(13)5-3-9-19)16(20)18-12-17(2)8-4-10-21-17/h6-7,11,19H,4,8-10,12H2,1-2H3,(H,18,20)
InChIKeyMDQVOIKKFTVGMQ-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.64
Rot. Bonds3

About 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzamide

3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzamide (PubChem CID 81460826) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzamide
PubChem CID81460826
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzamide
SMILESCc1ccc(C(=O)NCC2(C)CCCO2)cc1C#CCO
InChIInChI=1S/C17H21NO3/c1-13-6-7-15(11-14(13)5-3-9-19)16(20)18-12-17(2)8-4-10-21-17/h6-7,11,19H,4,8-10,12H2,1-2H3,(H,18,20)
InChIKeyMDQVOIKKFTVGMQ-UHFFFAOYSA-N
XLogP1.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzamide 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-(2-methoxy-2-methylpropyl)-4-methylbenzamide
CID 104764865
N-[2-(furan-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide
CID 81460232
3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 81460687
ethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate
CID 81458920
3-(3-hydroxyprop-1-ynyl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 81460917
N-[4-[(2-methyloxolan-2-yl)methylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 71573238
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylcyclopentyl)benzamide
CID 64686483
N-[(2-methyloxolan-2-yl)methyl]-6-pyrimidin-5-ylpyridine-3-carboxamide
CID 110090364
5-bromo-2-hydroxy-N-[(2-methyloxolan-2-yl)methyl]benzamide
CID 103747166
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide
CID 106098173
3-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-4-methylbenzamide
CID 81476031
N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzamide
CID 81475776

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzamide (CID 81460826) is 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzamide is Cc1ccc(C(=O)NCC2(C)CCCO2)cc1C#CCO.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzamide?
The InChIKey is MDQVOIKKFTVGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-13-6-7-15(11-14(13)5-3-9-19)16(20)18-12-17(2)8-4-10-21-17/h6-7,11,19H,4,8-10,12H2,1-2H3,(H,18,20).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzamide?
3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzamide has a molecular weight of 287.36 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzamide is sourced from PubChem (CID 81460826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).