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

C16H13ClN2O2 — CID 90578880

IUPAC3-chloro-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide
SMILESO=C(NCC#CCOc1cccnc1)c1cccc(Cl)c1
InChIInChI=1S/C16H13ClN2O2/c17-14-6-3-5-13(11-14)16(20)19-9-1-2-10-21-15-7-4-8-18-12-15/h3-8,11-12H,9-10H2,(H,19,20)
InChIKeyVZMVSYRRHCCFGR-UHFFFAOYSA-N
MW300.75 g/mol
LogP2.55
Rot. Bonds4

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

3-chloro-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide (PubChem CID 90578880) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 3-chloro-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide
PubChem CID90578880
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name3-chloro-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide
SMILESO=C(NCC#CCOc1cccnc1)c1cccc(Cl)c1
InChIInChI=1S/C16H13ClN2O2/c17-14-6-3-5-13(11-14)16(20)19-9-1-2-10-21-15-7-4-8-18-12-15/h3-8,11-12H,9-10H2,(H,19,20)
InChIKeyVZMVSYRRHCCFGR-UHFFFAOYSA-N
XLogP2.55
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]benzamide
CID 90579289
4-cyano-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide
CID 90579015
N-(4-pyridin-3-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzamide
CID 90579041
N-(4-pyridin-3-yloxybut-2-ynyl)-1,2-oxazole-5-carboxamide
CID 90578764
N-[2-(3-chlorophenoxy)ethyl]pyridine-3-carboxamide
CID 113099430
2-methylsulfanyl-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide
CID 90578973
3-chloro-N-(3-pyridin-3-yloxyphenyl)benzamide
CID 58337765
2-phenoxy-N-(4-pyridin-3-yloxybut-2-ynyl)propanamide
CID 90578916
1-(3-chlorophenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea
CID 90579458
N-(4-pyridin-3-yloxybut-2-ynyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90579027
2-ethoxy-N-(4-pyridin-3-yloxybut-2-ynyl)naphthalene-1-carboxamide
CID 90578907
3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580109

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide?
The IUPAC name of 3-chloro-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide (CID 90578880) is 3-chloro-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide.
What is the SMILES notation for 3-chloro-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide?
The canonical SMILES for 3-chloro-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide is O=C(NCC#CCOc1cccnc1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide?
The InChIKey is VZMVSYRRHCCFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-14-6-3-5-13(11-14)16(20)19-9-1-2-10-21-15-7-4-8-18-12-15/h3-8,11-12H,9-10H2,(H,19,20).
What are the key properties of 3-chloro-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide?
3-chloro-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide has a molecular weight of 300.75 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide is sourced from PubChem (CID 90578880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).