3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-(2-hydroxyethyl)-N-methylbenzamide

C23H26N2O3 — CID 90429553

IUPAC3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2cccc(C(=O)N(C)CCO)c2)cc1
InChIInChI=1S/C23H26N2O3/c1-17(24-18(2)27)15-21-11-8-19(9-12-21)7-10-20-5-4-6-22(16-20)23(28)25(3)13-14-26/h4-6,8-9,11-12,16-17,26H,13-15H2,1-3H3,(H,24,27)
InChIKeySPKSSTXGUVYHAJ-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.22
Rot. Bonds6

About 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-(2-hydroxyethyl)-N-methylbenzamide

3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-(2-hydroxyethyl)-N-methylbenzamide (PubChem CID 90429553) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-(2-hydroxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-(2-hydroxyethyl)-N-methylbenzamide
PubChem CID90429553
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2cccc(C(=O)N(C)CCO)c2)cc1
InChIInChI=1S/C23H26N2O3/c1-17(24-18(2)27)15-21-11-8-19(9-12-21)7-10-20-5-4-6-22(16-20)23(28)25(3)13-14-26/h4-6,8-9,11-12,16-17,26H,13-15H2,1-3H3,(H,24,27)
InChIKeySPKSSTXGUVYHAJ-UHFFFAOYSA-N
XLogP2.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
The IUPAC name of 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-(2-hydroxyethyl)-N-methylbenzamide (CID 90429553) is 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-(2-hydroxyethyl)-N-methylbenzamide.
What is the SMILES notation for 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
The canonical SMILES for 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-(2-hydroxyethyl)-N-methylbenzamide is CC(=O)NC(C)Cc1ccc(C#Cc2cccc(C(=O)N(C)CCO)c2)cc1.
What is the InChIKey of 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
The InChIKey is SPKSSTXGUVYHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-17(24-18(2)27)15-21-11-8-19(9-12-21)7-10-20-5-4-6-22(16-20)23(28)25(3)13-14-26/h4-6,8-9,11-12,16-17,26H,13-15H2,1-3H3,(H,24,27).
What are the key properties of 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-(2-hydroxyethyl)-N-methylbenzamide has a molecular weight of 378.47 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-(2-hydroxyethyl)-N-methylbenzamide is sourced from PubChem (CID 90429553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).