N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-propylbenzamide

C16H21NO3 — CID 81111571

IUPACN-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-propylbenzamide
SMILESCCCN(CCO)C(=O)c1cc(C)ccc1C#CCO
InChIInChI=1S/C16H21NO3/c1-3-8-17(9-11-19)16(20)15-12-13(2)6-7-14(15)5-4-10-18/h6-7,12,18-19H,3,8-11H2,1-2H3
InChIKeyJTASTFNTHSDMSC-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.18
Rot. Bonds5

About N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-propylbenzamide

N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-propylbenzamide (PubChem CID 81111571) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-propylbenzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-propylbenzamide
PubChem CID81111571
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC NameN-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-propylbenzamide
SMILESCCCN(CCO)C(=O)c1cc(C)ccc1C#CCO
InChIInChI=1S/C16H21NO3/c1-3-8-17(9-11-19)16(20)15-12-13(2)6-7-14(15)5-4-10-18/h6-7,12,18-19H,3,8-11H2,1-2H3
InChIKeyJTASTFNTHSDMSC-UHFFFAOYSA-N
XLogP1.18
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide
CID 81111205
5-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N-propylbenzamide
CID 61425692
N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81112466
2-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)-5-methylbenzamide
CID 81112859
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 61425947
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pentan-2-ylbenzamide
CID 81111565
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylbutan-2-yl)benzamide
CID 81111695
N-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
CID 81111247
2-(ethylamino)-N-(2-hydroxyethyl)-5-methyl-N-propylbenzamide
CID 62510294
2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,5-dimethylbenzamide
CID 81111937
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(4-methylpentan-2-yl)benzamide
CID 81111949
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide
CID 112663383

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-propylbenzamide?
The IUPAC name of N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-propylbenzamide (CID 81111571) is N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-propylbenzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-propylbenzamide?
The canonical SMILES for N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-propylbenzamide is CCCN(CCO)C(=O)c1cc(C)ccc1C#CCO.
What is the InChIKey of N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-propylbenzamide?
The InChIKey is JTASTFNTHSDMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-8-17(9-11-19)16(20)15-12-13(2)6-7-14(15)5-4-10-18/h6-7,12,18-19H,3,8-11H2,1-2H3.
What are the key properties of N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-propylbenzamide?
N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-propylbenzamide has a molecular weight of 275.35 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-propylbenzamide is sourced from PubChem (CID 81111571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).