N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpyridine-2-carboxamide

C17H17N3O — CID 62339830

IUPACN-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpyridine-2-carboxamide
SMILESCc1cccnc1C(=O)NCc1ccc(C#CCN)cc1
InChIInChI=1S/C17H17N3O/c1-13-4-3-11-19-16(13)17(21)20-12-15-8-6-14(7-9-15)5-2-10-18/h3-4,6-9,11H,10,12,18H2,1H3,(H,20,21)
InChIKeyIPNHFEISFUHATR-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.63
Rot. Bonds3

About N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpyridine-2-carboxamide

N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpyridine-2-carboxamide (PubChem CID 62339830) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpyridine-2-carboxamide
PubChem CID62339830
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC NameN-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpyridine-2-carboxamide
SMILESCc1cccnc1C(=O)NCc1ccc(C#CCN)cc1
InChIInChI=1S/C17H17N3O/c1-13-4-3-11-19-16(13)17(21)20-12-15-8-6-14(7-9-15)5-2-10-18/h3-4,6-9,11H,10,12,18H2,1H3,(H,20,21)
InChIKeyIPNHFEISFUHATR-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

N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpyridine-2-carboxamide
CID 62340006
4-(3-aminoprop-1-ynyl)-N-[(3-methyl-2-pyridinyl)methyl]benzamide
CID 63309459
4-[[(3-methylpyridine-2-carbonyl)amino]methyl]benzoic acid
CID 62341325
3-(3-aminoprop-1-ynyl)-N-benzylpyridine-2-carboxamide
CID 107523440
N-[2-(2-aminoethyldisulfanyl)ethyl]-3-methylpyridine-2-carboxamide
CID 163545247
propyl N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]carbamate
CID 112738645
3-(3-aminoprop-1-ynyl)-N-[(3-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide
CID 63800239
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxythiophene-2-carboxamide
CID 81122394
N-[(4-cyanophenyl)methyl]-3-(methylsulfanylmethyl)pyridine-2-carboxamide
CID 138574473
N-[(4-methylphenyl)methyl]-3-sulfanylpyridine-2-carboxamide
CID 5274904
N-[(4-cyanophenyl)methyl]-2-methylpyridine-3-carboxamide
CID 78951088
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]pyridine-2-carboxamide
CID 60813372

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpyridine-2-carboxamide (CID 62339830) is N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpyridine-2-carboxamide is Cc1cccnc1C(=O)NCc1ccc(C#CCN)cc1.
What is the InChIKey of N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpyridine-2-carboxamide?
The InChIKey is IPNHFEISFUHATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-13-4-3-11-19-16(13)17(21)20-12-15-8-6-14(7-9-15)5-2-10-18/h3-4,6-9,11H,10,12,18H2,1H3,(H,20,21).
What are the key properties of N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpyridine-2-carboxamide?
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpyridine-2-carboxamide 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 N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 62339830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).