N-(2-acetamidoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide

C16H20N2O3 — CID 65311282

IUPACN-(2-acetamidoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide
SMILESCC(=O)NCCNC(=O)c1cc(C#CCCO)ccc1C
InChIInChI=1S/C16H20N2O3/c1-12-6-7-14(5-3-4-10-19)11-15(12)16(21)18-9-8-17-13(2)20/h6-7,11,19H,4,8-10H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyPVQMSQRCBLSTRP-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.59
Rot. Bonds5

About N-(2-acetamidoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide

N-(2-acetamidoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide (PubChem CID 65311282) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide
PubChem CID65311282
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC NameN-(2-acetamidoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide
SMILESCC(=O)NCCNC(=O)c1cc(C#CCCO)ccc1C
InChIInChI=1S/C16H20N2O3/c1-12-6-7-14(5-3-4-10-19)11-15(12)16(21)18-9-8-17-13(2)20/h6-7,11,19H,4,8-10H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyPVQMSQRCBLSTRP-UHFFFAOYSA-N
XLogP0.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide
CID 65310935
5-(4-hydroxybut-1-ynyl)-2-methyl-N-(2-sulfamoylethyl)benzamide
CID 65311185
5-(4-hydroxybut-1-ynyl)-N-(2-methoxypropyl)-2-methylbenzamide
CID 102700198
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310982
5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-methylbenzamide
CID 65311317
5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide
CID 65311429
5-(3-aminoprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310729
5-(4-hydroxybut-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzamide
CID 65311375
N-butyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60817076
[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone
CID 65311129
N-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide
CID 81291003
N-(2-acetamidoethyl)-2-methyl-5-methylsulfanylbenzamide
CID 47149231

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide?
The IUPAC name of N-(2-acetamidoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide (CID 65311282) is N-(2-acetamidoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide.
What is the SMILES notation for N-(2-acetamidoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide?
The canonical SMILES for N-(2-acetamidoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide is CC(=O)NCCNC(=O)c1cc(C#CCCO)ccc1C.
What is the InChIKey of N-(2-acetamidoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide?
The InChIKey is PVQMSQRCBLSTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12-6-7-14(5-3-4-10-19)11-15(12)16(21)18-9-8-17-13(2)20/h6-7,11,19H,4,8-10H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of N-(2-acetamidoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide?
N-(2-acetamidoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide has a molecular weight of 288.35 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide is sourced from PubChem (CID 65311282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).