3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide

C16H20ClNO2 — CID 81291243

IUPAC3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide
SMILESCCC(C)(C)NC(=O)c1ccc(C#CCCO)c(Cl)c1
InChIInChI=1S/C16H20ClNO2/c1-4-16(2,3)18-15(20)13-9-8-12(14(17)11-13)7-5-6-10-19/h8-9,11,19H,4,6,10H2,1-3H3,(H,18,20)
InChIKeyXNZPOQNRNNEUGV-UHFFFAOYSA-N
MW293.79 g/mol
LogP2.99
Rot. Bonds4

About 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide

3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide (PubChem CID 81291243) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide
PubChem CID81291243
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide
SMILESCCC(C)(C)NC(=O)c1ccc(C#CCCO)c(Cl)c1
InChIInChI=1S/C16H20ClNO2/c1-4-16(2,3)18-15(20)13-9-8-12(14(17)11-13)7-5-6-10-19/h8-9,11,19H,4,6,10H2,1-3H3,(H,18,20)
InChIKeyXNZPOQNRNNEUGV-UHFFFAOYSA-N
XLogP2.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
3-chloro-N-(2,2-difluoroethyl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 115408367
N-(4-amino-4-oxobutyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide
CID 81290384
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide
CID 81290098
3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide
CID 81290567
N-ethyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzamide
CID 113396880
3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzamide
CID 81476045
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide
CID 104764860
3-chloro-4-(4-hydroxybut-1-ynyl)-N-pyridin-3-ylbenzamide
CID 81288851
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzamide
CID 81292108
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzamide
CID 81293128

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide?
The IUPAC name of 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide (CID 81291243) is 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide.
What is the SMILES notation for 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide?
The canonical SMILES for 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide is CCC(C)(C)NC(=O)c1ccc(C#CCCO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide?
The InChIKey is XNZPOQNRNNEUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-4-16(2,3)18-15(20)13-9-8-12(14(17)11-13)7-5-6-10-19/h8-9,11,19H,4,6,10H2,1-3H3,(H,18,20).
What are the key properties of 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide?
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide has a molecular weight of 293.79 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide is sourced from PubChem (CID 81291243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).