4-cyano-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide

C17H13N3O2 — CID 90579015

IUPAC4-cyano-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide
SMILESN#Cc1ccc(C(=O)NCC#CCOc2cccnc2)cc1
InChIInChI=1S/C17H13N3O2/c18-12-14-5-7-15(8-6-14)17(21)20-10-1-2-11-22-16-4-3-9-19-13-16/h3-9,13H,10-11H2,(H,20,21)
InChIKeyYTVFXQCSKOMQIM-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.77
Rot. Bonds4

About 4-cyano-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide

4-cyano-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide (PubChem CID 90579015) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-cyano-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide.

Molecular Properties

Compound Name4-cyano-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide
PubChem CID90579015
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name4-cyano-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide
SMILESN#Cc1ccc(C(=O)NCC#CCOc2cccnc2)cc1
InChIInChI=1S/C17H13N3O2/c18-12-14-5-7-15(8-6-14)17(21)20-10-1-2-11-22-16-4-3-9-19-13-16/h3-9,13H,10-11H2,(H,20,21)
InChIKeyYTVFXQCSKOMQIM-UHFFFAOYSA-N
XLogP1.77
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-pyridin-3-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzamide
CID 90579041
3-chloro-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide
CID 90578880
N-(4-pyridin-3-yloxybut-2-ynyl)-1,2-oxazole-5-carboxamide
CID 90578764
2-methylsulfanyl-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide
CID 90578973
2-phenoxy-N-(4-pyridin-3-yloxybut-2-ynyl)propanamide
CID 90578916
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-4-nitrobenzamide
CID 90579304
2-ethoxy-N-(4-pyridin-3-yloxybut-2-ynyl)naphthalene-1-carboxamide
CID 90578907
4-cyano-N-[(2-methoxy-3-pyridinyl)methyl]benzamide
CID 53184855
N-(4-pyridin-3-yloxybut-2-ynyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90579027
4-cyano-N-[4-(diethylamino)but-2-ynyl]benzamide
CID 71792453
4-cyano-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 43397555
N-[2-[(4-ethoxybenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 39580083

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide?
The IUPAC name of 4-cyano-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide (CID 90579015) is 4-cyano-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide.
What is the SMILES notation for 4-cyano-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide?
The canonical SMILES for 4-cyano-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide is N#Cc1ccc(C(=O)NCC#CCOc2cccnc2)cc1.
What is the InChIKey of 4-cyano-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide?
The InChIKey is YTVFXQCSKOMQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c18-12-14-5-7-15(8-6-14)17(21)20-10-1-2-11-22-16-4-3-9-19-13-16/h3-9,13H,10-11H2,(H,20,21).
What are the key properties of 4-cyano-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide?
4-cyano-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide has a molecular weight of 291.31 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide is sourced from PubChem (CID 90579015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).