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

C26H30N2O2 — CID 66635159

IUPAC3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-cyclopentyl-N-methylbenzamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2cccc(C(=O)N(C)C3CCCC3)c2)cc1
InChIInChI=1S/C26H30N2O2/c1-19(27-20(2)29)17-23-15-12-21(13-16-23)11-14-22-7-6-8-24(18-22)26(30)28(3)25-9-4-5-10-25/h6-8,12-13,15-16,18-19,25H,4-5,9-10,17H2,1-3H3,(H,27,29)
InChIKeyGLDCHEPIDGTQCE-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.17
Rot. Bonds5

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

3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-cyclopentyl-N-methylbenzamide (PubChem CID 66635159) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-cyclopentyl-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-cyclopentyl-N-methylbenzamide
PubChem CID66635159
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-cyclopentyl-N-methylbenzamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2cccc(C(=O)N(C)C3CCCC3)c2)cc1
InChIInChI=1S/C26H30N2O2/c1-19(27-20(2)29)17-23-15-12-21(13-16-23)11-14-22-7-6-8-24(18-22)26(30)28(3)25-9-4-5-10-25/h6-8,12-13,15-16,18-19,25H,4-5,9-10,17H2,1-3H3,(H,27,29)
InChIKeyGLDCHEPIDGTQCE-UHFFFAOYSA-N
XLogP4.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-cyclopentyl-N-methylbenzamide?
The IUPAC name of 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-cyclopentyl-N-methylbenzamide (CID 66635159) is 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-cyclopentyl-N-methylbenzamide.
What is the SMILES notation for 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-cyclopentyl-N-methylbenzamide?
The canonical SMILES for 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-cyclopentyl-N-methylbenzamide is CC(=O)NC(C)Cc1ccc(C#Cc2cccc(C(=O)N(C)C3CCCC3)c2)cc1.
What is the InChIKey of 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-cyclopentyl-N-methylbenzamide?
The InChIKey is GLDCHEPIDGTQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-19(27-20(2)29)17-23-15-12-21(13-16-23)11-14-22-7-6-8-24(18-22)26(30)28(3)25-9-4-5-10-25/h6-8,12-13,15-16,18-19,25H,4-5,9-10,17H2,1-3H3,(H,27,29).
What are the key properties of 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-cyclopentyl-N-methylbenzamide?
3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-cyclopentyl-N-methylbenzamide has a molecular weight of 402.54 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-cyclopentyl-N-methylbenzamide is sourced from PubChem (CID 66635159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).