1-butyl-4-[2-(dimethylamino)ethoxy]-3-phenyl-2H-pyrrol-5-one

C18H26N2O2 — CID 20574361

IUPAC1-butyl-4-[2-(dimethylamino)ethoxy]-3-phenyl-2H-pyrrol-5-one
SMILESCCCCN1CC(c2ccccc2)=C(OCCN(C)C)C1=O
InChIInChI=1S/C18H26N2O2/c1-4-5-11-20-14-16(15-9-7-6-8-10-15)17(18(20)21)22-13-12-19(2)3/h6-10H,4-5,11-14H2,1-3H3
InChIKeyHWJSPOBHYIQTGS-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.62
Rot. Bonds8

About 1-butyl-4-[2-(dimethylamino)ethoxy]-3-phenyl-2H-pyrrol-5-one

1-butyl-4-[2-(dimethylamino)ethoxy]-3-phenyl-2H-pyrrol-5-one (PubChem CID 20574361) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-butyl-4-[2-(dimethylamino)ethoxy]-3-phenyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-butyl-4-[2-(dimethylamino)ethoxy]-3-phenyl-2H-pyrrol-5-one
PubChem CID20574361
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-butyl-4-[2-(dimethylamino)ethoxy]-3-phenyl-2H-pyrrol-5-one
SMILESCCCCN1CC(c2ccccc2)=C(OCCN(C)C)C1=O
InChIInChI=1S/C18H26N2O2/c1-4-5-11-20-14-16(15-9-7-6-8-10-15)17(18(20)21)22-13-12-19(2)3/h6-10H,4-5,11-14H2,1-3H3
InChIKeyHWJSPOBHYIQTGS-UHFFFAOYSA-N
XLogP2.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-(dimethylamino)ethoxy]-3-phenyl-2H-pyrrol-5-one?
The IUPAC name of 1-butyl-4-[2-(dimethylamino)ethoxy]-3-phenyl-2H-pyrrol-5-one (CID 20574361) is 1-butyl-4-[2-(dimethylamino)ethoxy]-3-phenyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-butyl-4-[2-(dimethylamino)ethoxy]-3-phenyl-2H-pyrrol-5-one?
The canonical SMILES for 1-butyl-4-[2-(dimethylamino)ethoxy]-3-phenyl-2H-pyrrol-5-one is CCCCN1CC(c2ccccc2)=C(OCCN(C)C)C1=O.
What is the InChIKey of 1-butyl-4-[2-(dimethylamino)ethoxy]-3-phenyl-2H-pyrrol-5-one?
The InChIKey is HWJSPOBHYIQTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-4-5-11-20-14-16(15-9-7-6-8-10-15)17(18(20)21)22-13-12-19(2)3/h6-10H,4-5,11-14H2,1-3H3.
What are the key properties of 1-butyl-4-[2-(dimethylamino)ethoxy]-3-phenyl-2H-pyrrol-5-one?
1-butyl-4-[2-(dimethylamino)ethoxy]-3-phenyl-2H-pyrrol-5-one has a molecular weight of 302.42 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-(dimethylamino)ethoxy]-3-phenyl-2H-pyrrol-5-one is sourced from PubChem (CID 20574361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).