2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,5-dimethylbenzamide

C15H19NO3 — CID 81111937

IUPAC2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,5-dimethylbenzamide
SMILESCOCCN(C)C(=O)c1cc(C)ccc1C#CCO
InChIInChI=1S/C15H19NO3/c1-12-6-7-13(5-4-9-17)14(11-12)15(18)16(2)8-10-19-3/h6-7,11,17H,8-10H2,1-3H3
InChIKeySPCOMNLVPSCGIW-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.06
Rot. Bonds4

About 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,5-dimethylbenzamide

2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,5-dimethylbenzamide (PubChem CID 81111937) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,5-dimethylbenzamide.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,5-dimethylbenzamide
PubChem CID81111937
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,5-dimethylbenzamide
SMILESCOCCN(C)C(=O)c1cc(C)ccc1C#CCO
InChIInChI=1S/C15H19NO3/c1-12-6-7-13(5-4-9-17)14(11-12)15(18)16(2)8-10-19-3/h6-7,11,17H,8-10H2,1-3H3
InChIKeySPCOMNLVPSCGIW-UHFFFAOYSA-N
XLogP1.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-propan-2-yloxyethyl)benzamide
CID 81112599
N-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
CID 81111247
methyl 2-[[2-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-methylamino]acetate
CID 81112947
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide
CID 112663383
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
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428101
N-butyl-2-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide
CID 81112825
N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-propylbenzamide
CID 81111571
N-[2-(dimethylamino)-2-oxoethyl]-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111802
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(4-methylpentan-2-yl)benzamide
CID 81111949
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-(2-methoxyethyl)-N,5-dimethylbenzamide?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,5-dimethylbenzamide (CID 81111937) is 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,5-dimethylbenzamide.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,5-dimethylbenzamide?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,5-dimethylbenzamide is COCCN(C)C(=O)c1cc(C)ccc1C#CCO.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,5-dimethylbenzamide?
The InChIKey is SPCOMNLVPSCGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-12-6-7-13(5-4-9-17)14(11-12)15(18)16(2)8-10-19-3/h6-7,11,17H,8-10H2,1-3H3.
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,5-dimethylbenzamide?
2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,5-dimethylbenzamide has a molecular weight of 261.32 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,5-dimethylbenzamide is sourced from PubChem (CID 81111937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).