2-(3-aminoprop-1-ynyl)-N-[(3-methyl-4-pyridinyl)methyl]benzamide

C17H17N3O — CID 114701688

IUPAC2-(3-aminoprop-1-ynyl)-N-[(3-methyl-4-pyridinyl)methyl]benzamide
SMILESCc1cnccc1CNC(=O)c1ccccc1C#CCN
InChIInChI=1S/C17H17N3O/c1-13-11-19-10-8-15(13)12-20-17(21)16-7-3-2-5-14(16)6-4-9-18/h2-3,5,7-8,10-11H,9,12,18H2,1H3,(H,20,21)
InChIKeyFLJJXHINTLTBLM-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.63
Rot. Bonds3

About 2-(3-aminoprop-1-ynyl)-N-[(3-methyl-4-pyridinyl)methyl]benzamide

2-(3-aminoprop-1-ynyl)-N-[(3-methyl-4-pyridinyl)methyl]benzamide (PubChem CID 114701688) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-[(3-methyl-4-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-[(3-methyl-4-pyridinyl)methyl]benzamide
PubChem CID114701688
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-(3-aminoprop-1-ynyl)-N-[(3-methyl-4-pyridinyl)methyl]benzamide
SMILESCc1cnccc1CNC(=O)c1ccccc1C#CCN
InChIInChI=1S/C17H17N3O/c1-13-11-19-10-8-15(13)12-20-17(21)16-7-3-2-5-14(16)6-4-9-18/h2-3,5,7-8,10-11H,9,12,18H2,1H3,(H,20,21)
InChIKeyFLJJXHINTLTBLM-UHFFFAOYSA-N
XLogP1.63
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.63
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

2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzamide
CID 114700594
2-(3-aminoprop-1-ynyl)-N-methylbenzamide
CID 60820705
2-hydroxy-3-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide
CID 114700654
3-hydroxy-2-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide
CID 114700649
2-(3-aminoprop-1-ynyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 106406816
2-(3-aminoprop-1-ynyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzamide
CID 79231101
2-amino-3-chloro-N-[(3-methyl-4-pyridinyl)methyl]benzamide
CID 114698206
2-(3-aminoprop-1-ynyl)-N-[(4-chlorophenyl)methyl]benzamide
CID 60822506
3-(3-aminoprop-1-ynyl)-N-propylpyridine-4-carboxamide
CID 66483862
2-(methylamino)-N-[(3-methyl-4-pyridinyl)methyl]pyridine-3-carboxamide
CID 114701808
2-amino-3-methoxy-N-[(3-methyl-4-pyridinyl)methyl]benzamide
CID 114698208
3-(3-aminoprop-1-ynyl)-N-[(4-fluorophenyl)methyl]pyridine-4-carboxamide
CID 66483281

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-[(3-methyl-4-pyridinyl)methyl]benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-[(3-methyl-4-pyridinyl)methyl]benzamide (CID 114701688) is 2-(3-aminoprop-1-ynyl)-N-[(3-methyl-4-pyridinyl)methyl]benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-[(3-methyl-4-pyridinyl)methyl]benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-[(3-methyl-4-pyridinyl)methyl]benzamide is Cc1cnccc1CNC(=O)c1ccccc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-[(3-methyl-4-pyridinyl)methyl]benzamide?
The InChIKey is FLJJXHINTLTBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-13-11-19-10-8-15(13)12-20-17(21)16-7-3-2-5-14(16)6-4-9-18/h2-3,5,7-8,10-11H,9,12,18H2,1H3,(H,20,21).
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-[(3-methyl-4-pyridinyl)methyl]benzamide?
2-(3-aminoprop-1-ynyl)-N-[(3-methyl-4-pyridinyl)methyl]benzamide has a molecular weight of 279.34 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-[(3-methyl-4-pyridinyl)methyl]benzamide is sourced from PubChem (CID 114701688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).