N-propan-2-yl-2-pyren-1-ylacetamide

C21H19NO — CID 59310583

IUPACN-propan-2-yl-2-pyren-1-ylacetamide
SMILESCC(C)NC(=O)Cc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C21H19NO/c1-13(2)22-19(23)12-17-9-8-16-7-6-14-4-3-5-15-10-11-18(17)21(16)20(14)15/h3-11,13H,12H2,1-2H3,(H,22,23)
InChIKeyGEFJOEGIICQVSU-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.65
Rot. Bonds3

About N-propan-2-yl-2-pyren-1-ylacetamide

N-propan-2-yl-2-pyren-1-ylacetamide (PubChem CID 59310583) has the molecular formula C21H19NO and a molecular weight of 301.39 g/mol. Its IUPAC name is N-propan-2-yl-2-pyren-1-ylacetamide.

Molecular Properties

Compound NameN-propan-2-yl-2-pyren-1-ylacetamide
PubChem CID59310583
Molecular FormulaC21H19NO
Molecular Weight301.39 g/mol
Exact Mass301.15
IUPAC NameN-propan-2-yl-2-pyren-1-ylacetamide
SMILESCC(C)NC(=O)Cc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C21H19NO/c1-13(2)22-19(23)12-17-9-8-16-7-6-14-4-3-5-15-10-11-18(17)21(16)20(14)15/h3-11,13H,12H2,1-2H3,(H,22,23)
InChIKeyGEFJOEGIICQVSU-UHFFFAOYSA-N
XLogP4.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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'}

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Related Compounds

N-propyl-2-pyren-1-ylacetamide
CID 139212800
methyl 2-(pyren-1-ylmethyl)prop-2-enoate
CID 87326387
2-(pyren-1-ylmethylamino)propan-1-ol;hydrochloride
CID 21247318
N-(pyren-1-ylmethyl)hexanamide
CID 146294504
1-ethylpyrene;methane
CID 142201759
1-ethylpyrene;propane
CID 144711239
6-[(2-pyren-1-ylacetyl)amino]hexanoic acid
CID 102366960
N-(1,3-dihydroxypropan-2-yl)-5-pyren-1-ylpentanamide
CID 155346566
2-(2-hydroxyphenyl)-N-propan-2-ylacetamide
CID 78990911
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 7572911
(2R,3S)-2-methyl-2-(pyren-1-ylmethylamino)butane-1,3-diol;hydrochloride
CID 86742932
(2R)-2-benzamido-3-pyren-1-ylpropanoic acid
CID 101123697

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-2-pyren-1-ylacetamide?
The IUPAC name of N-propan-2-yl-2-pyren-1-ylacetamide (CID 59310583) is N-propan-2-yl-2-pyren-1-ylacetamide.
What is the SMILES notation for N-propan-2-yl-2-pyren-1-ylacetamide?
The canonical SMILES for N-propan-2-yl-2-pyren-1-ylacetamide is CC(C)NC(=O)Cc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of N-propan-2-yl-2-pyren-1-ylacetamide?
The InChIKey is GEFJOEGIICQVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO/c1-13(2)22-19(23)12-17-9-8-16-7-6-14-4-3-5-15-10-11-18(17)21(16)20(14)15/h3-11,13H,12H2,1-2H3,(H,22,23).
What are the key properties of N-propan-2-yl-2-pyren-1-ylacetamide?
N-propan-2-yl-2-pyren-1-ylacetamide has a molecular weight of 301.39 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-2-pyren-1-ylacetamide is sourced from PubChem (CID 59310583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).