2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide

C18H25NO2 — CID 81111205

IUPAC2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1cc(C)ccc1C#CCCO
InChIInChI=1S/C18H25NO2/c1-4-11-19(12-5-2)18(21)17-14-15(3)9-10-16(17)8-6-7-13-20/h9-10,14,20H,4-5,7,11-13H2,1-3H3
InChIKeyZESIOWVPUJMNSR-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.99
Rot. Bonds6

About 2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide

2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide (PubChem CID 81111205) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide.

Molecular Properties

Compound Name2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide
PubChem CID81111205
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1cc(C)ccc1C#CCCO
InChIInChI=1S/C18H25NO2/c1-4-11-19(12-5-2)18(21)17-14-15(3)9-10-16(17)8-6-7-13-20/h9-10,14,20H,4-5,7,11-13H2,1-3H3
InChIKeyZESIOWVPUJMNSR-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.99
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-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-propylbenzamide
CID 81111571
N-butyl-2-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide
CID 81112825
N-ethyl-2-(4-hydroxybut-1-ynyl)-5-methyl-N-(2-methylpropyl)benzamide
CID 81112077
2-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)-5-methylbenzamide
CID 81112859
N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81112466
2-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 81112952
N-[3-(dimethylamino)propyl]-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 81112055
5-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N-propylbenzamide
CID 61425692
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide
CID 81290098
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 61425947
2-amino-5-methyl-N,N-dipropylbenzamide
CID 62073624
2-(4-hydroxybut-1-ynyl)-5-methyl-N-(3-methylbutyl)benzamide
CID 81112469

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide?
The IUPAC name of 2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide (CID 81111205) is 2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide.
What is the SMILES notation for 2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide?
The canonical SMILES for 2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide is CCCN(CCC)C(=O)c1cc(C)ccc1C#CCCO.
What is the InChIKey of 2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide?
The InChIKey is ZESIOWVPUJMNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-4-11-19(12-5-2)18(21)17-14-15(3)9-10-16(17)8-6-7-13-20/h9-10,14,20H,4-5,7,11-13H2,1-3H3.
What are the key properties of 2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide?
2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide has a molecular weight of 287.40 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide is sourced from PubChem (CID 81111205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).