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

C17H22N2O2 — CID 106021732

IUPAC3-(3-hydroxyprop-1-ynyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
SMILESCc1c(C#CCO)cccc1C(=O)NCC1CCCN1C
InChIInChI=1S/C17H22N2O2/c1-13-14(7-5-11-20)6-3-9-16(13)17(21)18-12-15-8-4-10-19(15)2/h3,6,9,15,20H,4,8,10-12H2,1-2H3,(H,18,21)
InChIKeyFNGHHVYROJJZAU-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.16
Rot. Bonds3

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

3-(3-hydroxyprop-1-ynyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide (PubChem CID 106021732) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
PubChem CID106021732
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-(3-hydroxyprop-1-ynyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
SMILESCc1c(C#CCO)cccc1C(=O)NCC1CCCN1C
InChIInChI=1S/C17H22N2O2/c1-13-14(7-5-11-20)6-3-9-16(13)17(21)18-12-15-8-4-10-19(15)2/h3,6,9,15,20H,4,8,10-12H2,1-2H3,(H,18,21)
InChIKeyFNGHHVYROJJZAU-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
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-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 106021758
2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 114137909
2-fluoro-3-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 81480197
2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 47416436
2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
CID 103733778
2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
CID 103800126
2-bromo-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 113259158
2-bromo-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 81110131
N-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole-7-carboxamide
CID 103707474
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 115561124
3-hydrazinyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitrobenzamide
CID 106025899
2-(2-hydroxy-3,3-dimethylbutyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 146375083

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide (CID 106021732) is 3-(3-hydroxyprop-1-ynyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide is Cc1c(C#CCO)cccc1C(=O)NCC1CCCN1C.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
The InChIKey is FNGHHVYROJJZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-13-14(7-5-11-20)6-3-9-16(13)17(21)18-12-15-8-4-10-19(15)2/h3,6,9,15,20H,4,8,10-12H2,1-2H3,(H,18,21).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
3-(3-hydroxyprop-1-ynyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide has a molecular weight of 286.38 g/mol, XLogP of 1.16, 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)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide is sourced from PubChem (CID 106021732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).