3-chloro-4-(4-hydroxybut-1-ynyl)-N-pyridin-3-ylbenzamide

C16H13ClN2O2 — CID 81288851

IUPAC3-chloro-4-(4-hydroxybut-1-ynyl)-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1cccnc1)c1ccc(C#CCCO)c(Cl)c1
InChIInChI=1S/C16H13ClN2O2/c17-15-10-13(7-6-12(15)4-1-2-9-20)16(21)19-14-5-3-8-18-11-14/h3,5-8,10-11,20H,2,9H2,(H,19,21)
InChIKeyVUAPHWVZIOKYFP-UHFFFAOYSA-N
MW300.75 g/mol
LogP2.72
Rot. Bonds3

About 3-chloro-4-(4-hydroxybut-1-ynyl)-N-pyridin-3-ylbenzamide

3-chloro-4-(4-hydroxybut-1-ynyl)-N-pyridin-3-ylbenzamide (PubChem CID 81288851) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 3-chloro-4-(4-hydroxybut-1-ynyl)-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name3-chloro-4-(4-hydroxybut-1-ynyl)-N-pyridin-3-ylbenzamide
PubChem CID81288851
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name3-chloro-4-(4-hydroxybut-1-ynyl)-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1cccnc1)c1ccc(C#CCCO)c(Cl)c1
InChIInChI=1S/C16H13ClN2O2/c17-15-10-13(7-6-12(15)4-1-2-9-20)16(21)19-14-5-3-8-18-11-14/h3,5-8,10-11,20H,2,9H2,(H,19,21)
InChIKeyVUAPHWVZIOKYFP-UHFFFAOYSA-N
XLogP2.72
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.72
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

4-chloro-3-(2-phenylethynyl)-N-pyridin-3-ylbenzamide
CID 58791111
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzamide
CID 81292108
3-chloro-N-(2,2-difluoroethyl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 115408367
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide
CID 81291077
N-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide
CID 81291003
1-N,3-N-dipyridin-3-ylbenzene-1,3-dicarboxamide
CID 679756
5-(4-hydroxybut-1-ynyl)-4-methyl-N-pyridin-3-ylthiophene-2-carboxamide
CID 79982128
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide
CID 81291243
4-(3-aminoprop-1-ynyl)-3-chloro-N-(3-chlorophenyl)benzamide
CID 81292464
3,5-dichloro-N-pyridin-3-ylbenzamide
CID 1245821
3,4-dichloro-N-[2-oxo-2-(pyridin-3-ylamino)ethyl]benzamide
CID 26592239
N-(4-amino-4-oxobutyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide
CID 81290384

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-hydroxybut-1-ynyl)-N-pyridin-3-ylbenzamide?
The IUPAC name of 3-chloro-4-(4-hydroxybut-1-ynyl)-N-pyridin-3-ylbenzamide (CID 81288851) is 3-chloro-4-(4-hydroxybut-1-ynyl)-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 3-chloro-4-(4-hydroxybut-1-ynyl)-N-pyridin-3-ylbenzamide?
The canonical SMILES for 3-chloro-4-(4-hydroxybut-1-ynyl)-N-pyridin-3-ylbenzamide is O=C(Nc1cccnc1)c1ccc(C#CCCO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4-hydroxybut-1-ynyl)-N-pyridin-3-ylbenzamide?
The InChIKey is VUAPHWVZIOKYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-15-10-13(7-6-12(15)4-1-2-9-20)16(21)19-14-5-3-8-18-11-14/h3,5-8,10-11,20H,2,9H2,(H,19,21).
What are the key properties of 3-chloro-4-(4-hydroxybut-1-ynyl)-N-pyridin-3-ylbenzamide?
3-chloro-4-(4-hydroxybut-1-ynyl)-N-pyridin-3-ylbenzamide has a molecular weight of 300.75 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-hydroxybut-1-ynyl)-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 81288851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).