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

C17H22N2O2 — CID 81460687

IUPAC3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
SMILESCc1ccc(C(=O)NCC2CCN(C)C2)cc1C#CCO
InChIInChI=1S/C17H22N2O2/c1-13-5-6-16(10-15(13)4-3-9-20)17(21)18-11-14-7-8-19(2)12-14/h5-6,10,14,20H,7-9,11-12H2,1-2H3,(H,18,21)
InChIKeyWTYUPDUEKBCOAK-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.02
Rot. Bonds3

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

3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide (PubChem CID 81460687) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
PubChem CID81460687
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
SMILESCc1ccc(C(=O)NCC2CCN(C)C2)cc1C#CCO
InChIInChI=1S/C17H22N2O2/c1-13-5-6-16(10-15(13)4-3-9-20)17(21)18-11-14-7-8-19(2)12-14/h5-6,10,14,20H,7-9,11-12H2,1-2H3,(H,18,21)
InChIKeyWTYUPDUEKBCOAK-UHFFFAOYSA-N
XLogP1.02
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 60855444
3-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 81458784
3-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide
CID 66482261
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid
CID 54926955
4-bromo-3-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 103872705
3,4-dimethoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 110737466
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034091
4-bromo-3-chloro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide
CID 124572243
3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
CID 62681454
N-[(1-methylpyrrolidin-3-yl)methyl]-4-(propylamino)benzamide
CID 62180024
[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methylpiperidin-1-yl)methanone
CID 81476762
3-(3-hydroxyprop-1-ynyl)-N-[(1-methylpiperidin-4-yl)methyl]pyridine-4-carboxamide
CID 66482084

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide (CID 81460687) is 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide is Cc1ccc(C(=O)NCC2CCN(C)C2)cc1C#CCO.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide?
The InChIKey is WTYUPDUEKBCOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-13-5-6-16(10-15(13)4-3-9-20)17(21)18-11-14-7-8-19(2)12-14/h5-6,10,14,20H,7-9,11-12H2,1-2H3,(H,18,21).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide?
3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide has a molecular weight of 286.38 g/mol, XLogP of 1.02, 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-[(1-methylpyrrolidin-3-yl)methyl]benzamide is sourced from PubChem (CID 81460687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).