5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2,2,3,3-tetramethylcyclopropyl)benzamide

C18H23NO2 — CID 79361001

IUPAC5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2,2,3,3-tetramethylcyclopropyl)benzamide
SMILESCc1ccc(C#CCO)cc1C(=O)NC1C(C)(C)C1(C)C
InChIInChI=1S/C18H23NO2/c1-12-8-9-13(7-6-10-20)11-14(12)15(21)19-16-17(2,3)18(16,4)5/h8-9,11,16,20H,10H2,1-5H3,(H,19,21)
InChIKeyQRKQZGKANFAGBQ-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.50
Rot. Bonds2

About 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2,2,3,3-tetramethylcyclopropyl)benzamide

5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2,2,3,3-tetramethylcyclopropyl)benzamide (PubChem CID 79361001) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2,2,3,3-tetramethylcyclopropyl)benzamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2,2,3,3-tetramethylcyclopropyl)benzamide
PubChem CID79361001
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2,2,3,3-tetramethylcyclopropyl)benzamide
SMILESCc1ccc(C#CCO)cc1C(=O)NC1C(C)(C)C1(C)C
InChIInChI=1S/C18H23NO2/c1-12-8-9-13(7-6-10-20)11-14(12)15(21)19-16-17(2,3)18(16,4)5/h8-9,11,16,20H,10H2,1-5H3,(H,19,21)
InChIKeyQRKQZGKANFAGBQ-UHFFFAOYSA-N
XLogP2.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2,2,3,3-tetramethylcyclopropyl)benzamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2,2,3,3-tetramethylcyclopropyl)benzamide (CID 79361001) is 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2,2,3,3-tetramethylcyclopropyl)benzamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2,2,3,3-tetramethylcyclopropyl)benzamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2,2,3,3-tetramethylcyclopropyl)benzamide is Cc1ccc(C#CCO)cc1C(=O)NC1C(C)(C)C1(C)C.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2,2,3,3-tetramethylcyclopropyl)benzamide?
The InChIKey is QRKQZGKANFAGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-12-8-9-13(7-6-10-20)11-14(12)15(21)19-16-17(2,3)18(16,4)5/h8-9,11,16,20H,10H2,1-5H3,(H,19,21).
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2,2,3,3-tetramethylcyclopropyl)benzamide?
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2,2,3,3-tetramethylcyclopropyl)benzamide has a molecular weight of 285.39 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2,2,3,3-tetramethylcyclopropyl)benzamide is sourced from PubChem (CID 79361001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).