3-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide

C17H23N3O — CID 106027558

IUPAC3-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
SMILESCc1cc(C#CCN)cc(C(=O)NCC2CCCN2C)c1
InChIInChI=1S/C17H23N3O/c1-13-9-14(5-3-7-18)11-15(10-13)17(21)19-12-16-6-4-8-20(16)2/h9-11,16H,4,6-8,12,18H2,1-2H3,(H,19,21)
InChIKeyZUXDTEPNSOBOOY-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.13
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide

3-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide (PubChem CID 106027558) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
PubChem CID106027558
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name3-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
SMILESCc1cc(C#CCN)cc(C(=O)NCC2CCCN2C)c1
InChIInChI=1S/C17H23N3O/c1-13-9-14(5-3-7-18)11-15(10-13)17(21)19-12-16-6-4-8-20(16)2/h9-11,16H,4,6-8,12,18H2,1-2H3,(H,19,21)
InChIKeyZUXDTEPNSOBOOY-UHFFFAOYSA-N
XLogP1.13
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.13
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

4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 106027566
4-amino-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 110473663
4-(ethylamino)-3,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 106028020
3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide
CID 106027973
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 106021758
2-bromo-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 113259158
3-(3-aminoprop-1-ynyl)-5-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406846
N-(2-aminoethyl)-3-(2-aminoethynyl)-5-methylbenzamide
CID 155330317
4-(chloromethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 114137648
N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-3,5-dimethylbenzamide
CID 130216559
3-(dimethylamino)-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide
CID 94200759
2-hydrazinyl-N-[(1-methylpyrrolidin-2-yl)methyl]-6-propylpyridine-4-carboxamide
CID 106025941

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide (CID 106027558) is 3-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide is Cc1cc(C#CCN)cc(C(=O)NCC2CCCN2C)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
The InChIKey is ZUXDTEPNSOBOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-13-9-14(5-3-7-18)11-15(10-13)17(21)19-12-16-6-4-8-20(16)2/h9-11,16H,4,6-8,12,18H2,1-2H3,(H,19,21).
What are the key properties of 3-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
3-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide has a molecular weight of 285.39 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide is sourced from PubChem (CID 106027558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).