5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide

C18H25NO2 — CID 65310862

IUPAC5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide
SMILESCc1ccc(C#CCO)cc1C(=O)N(CC(C)C)C(C)C
InChIInChI=1S/C18H25NO2/c1-13(2)12-19(14(3)4)18(21)17-11-16(7-6-10-20)9-8-15(17)5/h8-9,11,13-14,20H,10,12H2,1-5H3
InChIKeyPQIBDNLZHPMWDE-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.85
Rot. Bonds4

About 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide

5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide (PubChem CID 65310862) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide
PubChem CID65310862
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide
SMILESCc1ccc(C#CCO)cc1C(=O)N(CC(C)C)C(C)C
InChIInChI=1S/C18H25NO2/c1-13(2)12-19(14(3)4)18(21)17-11-16(7-6-10-20)9-8-15(17)5/h8-9,11,13-14,20H,10,12H2,1-5H3
InChIKeyPQIBDNLZHPMWDE-UHFFFAOYSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
CID 65310712
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310982
N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
CID 65311364
5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428714
N-cyclopentyl-N-ethyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
CID 65311329
5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-methylbenzamide
CID 65311317
5-(4-hydroxybut-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzamide
CID 65311375
5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(oxolan-3-yl)benzamide
CID 82749477
5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide
CID 65311429
5-(3-aminoprop-1-ynyl)-N,2-dimethyl-N-(2-methylbutyl)benzamide
CID 65311356
5-(3-aminoprop-1-ynyl)-N-ethyl-2-methyl-N-(2-methylbutyl)benzamide
CID 79482914
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2,2,3,3-tetramethylcyclopropyl)benzamide
CID 79361001

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide (CID 65310862) is 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide is Cc1ccc(C#CCO)cc1C(=O)N(CC(C)C)C(C)C.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide?
The InChIKey is PQIBDNLZHPMWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-13(2)12-19(14(3)4)18(21)17-11-16(7-6-10-20)9-8-15(17)5/h8-9,11,13-14,20H,10,12H2,1-5H3.
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide?
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide has a molecular weight of 287.40 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 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-methylpropyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 65310862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).