N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-cyanobenzamide

C16H12N4O — CID 60814076

IUPACN-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)Nc2cccc(C#CCN)n2)cc1
InChIInChI=1S/C16H12N4O/c17-10-2-4-14-3-1-5-15(19-14)20-16(21)13-8-6-12(11-18)7-9-13/h1,3,5-9H,10,17H2,(H,19,20,21)
InChIKeyLYSCMCCIFAEITD-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.52
Rot. Bonds2

About N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-cyanobenzamide

N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-cyanobenzamide (PubChem CID 60814076) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-cyanobenzamide
PubChem CID60814076
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC NameN-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)Nc2cccc(C#CCN)n2)cc1
InChIInChI=1S/C16H12N4O/c17-10-2-4-14-3-1-5-15(19-14)20-16(21)13-8-6-12(11-18)7-9-13/h1,3,5-9H,10,17H2,(H,19,20,21)
InChIKeyLYSCMCCIFAEITD-UHFFFAOYSA-N
XLogP1.52
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]pyridine-2-carboxamide
CID 60814077
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-5-fluoropyridine-3-carboxamide
CID 104786313
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-chloro-5-methylbenzamide
CID 81315693
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-2-methylpyrazole-3-carboxamide
CID 60813067
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-1-ethylpyrrole-2-carboxamide
CID 60813066
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-chloro-2-fluorobenzamide
CID 81267639
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-2-methylsulfanylbenzamide
CID 79214105
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-2-methoxypyridine-3-carboxamide
CID 62874149
N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-4-methylsulfanylbenzamide
CID 79214082
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-ethylthiophene-2-carboxamide
CID 79975351
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-2-hydroxy-5-methylbenzamide
CID 60814416
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-5-fluoro-2-hydroxybenzamide
CID 115299483

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-cyanobenzamide?
The IUPAC name of N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-cyanobenzamide (CID 60814076) is N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-cyanobenzamide.
What is the SMILES notation for N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-cyanobenzamide?
The canonical SMILES for N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-cyanobenzamide is N#Cc1ccc(C(=O)Nc2cccc(C#CCN)n2)cc1.
What is the InChIKey of N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-cyanobenzamide?
The InChIKey is LYSCMCCIFAEITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c17-10-2-4-14-3-1-5-15(19-14)20-16(21)13-8-6-12(11-18)7-9-13/h1,3,5-9H,10,17H2,(H,19,20,21).
What are the key properties of N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-cyanobenzamide?
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-cyanobenzamide has a molecular weight of 276.30 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-cyanobenzamide is sourced from PubChem (CID 60814076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).