2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(4-methylpentan-2-yl)benzamide

C18H25NO2 — CID 81111949

IUPAC2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(4-methylpentan-2-yl)benzamide
SMILESCc1ccc(C#CCO)c(C(=O)N(C)C(C)CC(C)C)c1
InChIInChI=1S/C18H25NO2/c1-13(2)11-15(4)19(5)18(21)17-12-14(3)8-9-16(17)7-6-10-20/h8-9,12-13,15,20H,10-11H2,1-5H3
InChIKeyBDXRENLJUHDUQV-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.85
Rot. Bonds4

About 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(4-methylpentan-2-yl)benzamide

2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(4-methylpentan-2-yl)benzamide (PubChem CID 81111949) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(4-methylpentan-2-yl)benzamide.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(4-methylpentan-2-yl)benzamide
PubChem CID81111949
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(4-methylpentan-2-yl)benzamide
SMILESCc1ccc(C#CCO)c(C(=O)N(C)C(C)CC(C)C)c1
InChIInChI=1S/C18H25NO2/c1-13(2)11-15(4)19(5)18(21)17-12-14(3)8-9-16(17)7-6-10-20/h8-9,12-13,15,20H,10-11H2,1-5H3
InChIKeyBDXRENLJUHDUQV-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

2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pentan-2-ylbenzamide
CID 81111565
N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81112466
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylbutan-2-yl)benzamide
CID 81111695
N-cyclopropyl-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(2-methylpropyl)benzamide
CID 81111948
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-propan-2-yloxyethyl)benzamide
CID 81112599
N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-propylbenzamide
CID 81111571
N-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
CID 81111247
5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 115986882
2-(ethylamino)-N,5-dimethyl-N-(4-methylpentan-2-yl)benzamide
CID 62510944
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide
CID 112663383
methyl 2-[[2-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-methylamino]acetate
CID 81112947
N-cyclopentyl-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
CID 81111346

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(4-methylpentan-2-yl)benzamide?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(4-methylpentan-2-yl)benzamide (CID 81111949) is 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(4-methylpentan-2-yl)benzamide.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(4-methylpentan-2-yl)benzamide?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(4-methylpentan-2-yl)benzamide is Cc1ccc(C#CCO)c(C(=O)N(C)C(C)CC(C)C)c1.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(4-methylpentan-2-yl)benzamide?
The InChIKey is BDXRENLJUHDUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-13(2)11-15(4)19(5)18(21)17-12-14(3)8-9-16(17)7-6-10-20/h8-9,12-13,15,20H,10-11H2,1-5H3.
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(4-methylpentan-2-yl)benzamide?
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(4-methylpentan-2-yl)benzamide 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 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(4-methylpentan-2-yl)benzamide is sourced from PubChem (CID 81111949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).