N-propyl-2-pyren-1-ylacetamide

C42H38N2O2 — CID 139212800

IUPACN-propyl-2-pyren-1-ylacetamide
SMILESCCCNC(=O)Cc1ccc2ccc3cccc4ccc1c2c34.CCCNC(=O)Cc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/2C21H19NO/c2*1-2-12-22-19(23)13-17-9-8-16-7-6-14-4-3-5-15-10-11-18(17)21(16)20(14)15/h2*3-11H,2,12-13H2,1H3,(H,22,23)
InChIKeyXHPCAEOAYIOPNV-UHFFFAOYSA-N
MW602.78 g/mol
LogP9.31
Rot. Bonds8

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

N-propyl-2-pyren-1-ylacetamide (PubChem CID 139212800) has the molecular formula C42H38N2O2 and a molecular weight of 602.78 g/mol. Its IUPAC name is N-propyl-2-pyren-1-ylacetamide.

Molecular Properties

Compound NameN-propyl-2-pyren-1-ylacetamide
PubChem CID139212800
Molecular FormulaC42H38N2O2
Molecular Weight602.78 g/mol
Exact Mass602.29
IUPAC NameN-propyl-2-pyren-1-ylacetamide
SMILESCCCNC(=O)Cc1ccc2ccc3cccc4ccc1c2c34.CCCNC(=O)Cc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/2C21H19NO/c2*1-2-12-22-19(23)13-17-9-8-16-7-6-14-4-3-5-15-10-11-18(17)21(16)20(14)15/h2*3-11H,2,12-13H2,1H3,(H,22,23)
InChIKeyXHPCAEOAYIOPNV-UHFFFAOYSA-N
XLogP9.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-pyren-1-ylacetyl)amino]hexanoic acid
CID 102366960
N-(pyren-1-ylmethyl)hexanamide
CID 146294504
4-pyren-1-yl-N-tetradecylbutanamide
CID 100986528
N-propan-2-yl-2-pyren-1-ylacetamide
CID 59310583
N-(4-pyren-1-ylbutyl)hexanamide
CID 173264566
2-naphthalen-1-yl-N-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]acetamide
CID 9163230
1-ethylpyrene;methane
CID 142201759
1-ethylpyrene;propane
CID 144711239
N-butyl-2-naphthalen-1-ylacetamide
CID 56993604
methyl 2-(pyren-1-ylmethyl)prop-2-enoate
CID 87326387
2-naphthalen-1-yl-N-octadecylacetamide
CID 71334923
1-(pyren-1-ylmethyl)-3-[2-[2-(pyren-1-ylmethylcarbamoylamino)ethyldisulfanyl]ethyl]urea
CID 102138819

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 139212800) 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.CCCNC(=O)Cc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of N-propyl-2-pyren-1-ylacetamide?
The InChIKey is XHPCAEOAYIOPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H19NO/c2*1-2-12-22-19(23)13-17-9-8-16-7-6-14-4-3-5-15-10-11-18(17)21(16)20(14)15/h2*3-11H,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 602.78 g/mol, XLogP of 9.31, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-pyren-1-ylacetamide is sourced from PubChem (CID 139212800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).