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

C16H20N2O2 — CID 60855444

IUPAC3-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
SMILESCN1CCC(CNC(=O)c2cccc(C#CCO)c2)C1
InChIInChI=1S/C16H20N2O2/c1-18-8-7-14(12-18)11-17-16(20)15-6-2-4-13(10-15)5-3-9-19/h2,4,6,10,14,19H,7-9,11-12H2,1H3,(H,17,20)
InChIKeyHDFLDPNJRWXGIA-UHFFFAOYSA-N
MW272.35 g/mol
LogP0.71
Rot. Bonds3

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

3-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide (PubChem CID 60855444) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
PubChem CID60855444
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
SMILESCN1CCC(CNC(=O)c2cccc(C#CCO)c2)C1
InChIInChI=1S/C16H20N2O2/c1-18-8-7-14(12-18)11-17-16(20)15-6-2-4-13(10-15)5-3-9-19/h2,4,6,10,14,19H,7-9,11-12H2,1H3,(H,17,20)
InChIKeyHDFLDPNJRWXGIA-UHFFFAOYSA-N
XLogP0.71
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.71
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)-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 81460687
3-cyano-N-[(1-ethylpyrrolidin-3-yl)methyl]benzamide
CID 54927964
3-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 76907329
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-[2-[cyclopropyl(methyl)amino]ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide
CID 62978206
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid
CID 54926955
N-[(1-methylpiperidin-3-yl)methyl]-3-sulfanylbenzamide
CID 107026999
3-(4-hydroxybut-1-ynyl)-N-(1-methylpiperidin-4-yl)benzamide
CID 60817013
3-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide
CID 66482261
3-(3-hydroxyprop-1-ynyl)-N-(1-methylcyclopentyl)benzamide
CID 64687881
N-(3-ethoxypropyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816695

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide (CID 60855444) is 3-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide is CN1CCC(CNC(=O)c2cccc(C#CCO)c2)C1.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide?
The InChIKey is HDFLDPNJRWXGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-18-8-7-14(12-18)11-17-16(20)15-6-2-4-13(10-15)5-3-9-19/h2,4,6,10,14,19H,7-9,11-12H2,1H3,(H,17,20).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide?
3-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide has a molecular weight of 272.35 g/mol, XLogP of 0.71, 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)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide is sourced from PubChem (CID 60855444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).