3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(6-methyl-2-pyridinyl)benzamide

C16H13ClN2O2 — CID 81290259

IUPAC3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(6-methyl-2-pyridinyl)benzamide
SMILESCc1cccc(NC(=O)c2ccc(C#CCO)c(Cl)c2)n1
InChIInChI=1S/C16H13ClN2O2/c1-11-4-2-6-15(18-11)19-16(21)13-8-7-12(5-3-9-20)14(17)10-13/h2,4,6-8,10,20H,9H2,1H3,(H,18,19,21)
InChIKeyCLHBOXJFFRMQBC-UHFFFAOYSA-N
MW300.75 g/mol
LogP2.64
Rot. Bonds2

About 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(6-methyl-2-pyridinyl)benzamide

3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(6-methyl-2-pyridinyl)benzamide (PubChem CID 81290259) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(6-methyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(6-methyl-2-pyridinyl)benzamide
PubChem CID81290259
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(6-methyl-2-pyridinyl)benzamide
SMILESCc1cccc(NC(=O)c2ccc(C#CCO)c(Cl)c2)n1
InChIInChI=1S/C16H13ClN2O2/c1-11-4-2-6-15(18-11)19-16(21)13-8-7-12(5-3-9-20)14(17)10-13/h2,4,6-8,10,20H,9H2,1H3,(H,18,19,21)
InChIKeyCLHBOXJFFRMQBC-UHFFFAOYSA-N
XLogP2.64
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.64
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

3-chloro-N-(5-chloro-2-pyridinyl)-4-(3-hydroxyprop-1-ynyl)benzamide
CID 81291280
3-chloro-N-(6-methyl-2-pyridinyl)-4-nitrobenzamide
CID 82780242
3-chloro-4-fluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzamide
CID 82876344
3,4-diamino-N-(6-methyl-2-pyridinyl)benzamide
CID 22411201
3-methyl-N-(6-methyl-2-pyridinyl)benzamide
CID 966005
3-[(2-chlorophenyl)methoxy]-N-(6-methyl-2-pyridinyl)benzamide
CID 30155682
3-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]benzamide
CID 60804162
3-chloro-N-(2,2-dimethylcyclopropyl)-4-(3-hydroxyprop-1-ynyl)benzamide
CID 81295895
N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-4-methylsulfanylbenzamide
CID 79214082
4-(3-aminoprop-1-ynyl)-3-chloro-N-(3-chlorophenyl)benzamide
CID 81292464
3,4-dichloro-N-[(Z)-[4-[(6-methyl-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]benzamide
CID 6303446
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide
CID 104764860

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(6-methyl-2-pyridinyl)benzamide?
The IUPAC name of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(6-methyl-2-pyridinyl)benzamide (CID 81290259) is 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(6-methyl-2-pyridinyl)benzamide.
What is the SMILES notation for 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(6-methyl-2-pyridinyl)benzamide?
The canonical SMILES for 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(6-methyl-2-pyridinyl)benzamide is Cc1cccc(NC(=O)c2ccc(C#CCO)c(Cl)c2)n1.
What is the InChIKey of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(6-methyl-2-pyridinyl)benzamide?
The InChIKey is CLHBOXJFFRMQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-11-4-2-6-15(18-11)19-16(21)13-8-7-12(5-3-9-20)14(17)10-13/h2,4,6-8,10,20H,9H2,1H3,(H,18,19,21).
What are the key properties of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(6-methyl-2-pyridinyl)benzamide?
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(6-methyl-2-pyridinyl)benzamide has a molecular weight of 300.75 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(6-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 81290259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).