N-propyl-2-pyren-1-ylacetamide

C21H19NO — CID 86055643

IUPACN-propyl-2-pyren-1-ylacetamide
SMILESCCCNC(=O)Cc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C21H19NO/c1-2-12-22-19(23)13-17-9-8-16-7-6-14-4-3-5-15-10-11-18(17)21(16)20(14)15/h3-11H,2,12-13H2,1H3,(H,22,23)
InChIKeyTXKYJXYHZPQTMK-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.65
Rot. Bonds4

About N-propyl-2-pyren-1-ylacetamide

N-propyl-2-pyren-1-ylacetamide (PubChem CID 86055643) has the molecular formula C21H19NO and a molecular weight of 301.39 g/mol. Its IUPAC name is N-propyl-2-pyren-1-ylacetamide.

Molecular Properties

Compound NameN-propyl-2-pyren-1-ylacetamide
PubChem CID86055643
Molecular FormulaC21H19NO
Molecular Weight301.39 g/mol
Exact Mass301.15
IUPAC NameN-propyl-2-pyren-1-ylacetamide
SMILESCCCNC(=O)Cc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C21H19NO/c1-2-12-22-19(23)13-17-9-8-16-7-6-14-4-3-5-15-10-11-18(17)21(16)20(14)15/h3-11H,2,12-13H2,1H3,(H,22,23)
InChIKeyTXKYJXYHZPQTMK-UHFFFAOYSA-N
XLogP4.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-propyl-2-pyren-1-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-propyl-2-pyren-1-ylacetamide?
The IUPAC name of N-propyl-2-pyren-1-ylacetamide (CID 86055643) is N-propyl-2-pyren-1-ylacetamide.
What is the SMILES notation for N-propyl-2-pyren-1-ylacetamide?
The canonical SMILES for N-propyl-2-pyren-1-ylacetamide is CCCNC(=O)Cc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of N-propyl-2-pyren-1-ylacetamide?
The InChIKey is TXKYJXYHZPQTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO/c1-2-12-22-19(23)13-17-9-8-16-7-6-14-4-3-5-15-10-11-18(17)21(16)20(14)15/h3-11H,2,12-13H2,1H3,(H,22,23).
What are the key properties of N-propyl-2-pyren-1-ylacetamide?
N-propyl-2-pyren-1-ylacetamide has a molecular weight of 301.39 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-pyren-1-ylacetamide is sourced from PubChem (CID 86055643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).