2-[3-(4-cyanophenoxy)-2,4-diethylpyrrol-1-yl]-N-methylacetamide

C18H21N3O2 — CID 46889805

IUPAC2-[3-(4-cyanophenoxy)-2,4-diethylpyrrol-1-yl]-N-methylacetamide
SMILESCCc1cn(CC(=O)NC)c(CC)c1Oc1ccc(C#N)cc1
InChIInChI=1S/C18H21N3O2/c1-4-14-11-21(12-17(22)20-3)16(5-2)18(14)23-15-8-6-13(10-19)7-9-15/h6-9,11H,4-5,12H2,1-3H3,(H,20,22)
InChIKeyKBVXJTMEAHSUOR-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.02
Rot. Bonds6

About 2-[3-(4-cyanophenoxy)-2,4-diethylpyrrol-1-yl]-N-methylacetamide

2-[3-(4-cyanophenoxy)-2,4-diethylpyrrol-1-yl]-N-methylacetamide (PubChem CID 46889805) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[3-(4-cyanophenoxy)-2,4-diethylpyrrol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-(4-cyanophenoxy)-2,4-diethylpyrrol-1-yl]-N-methylacetamide
PubChem CID46889805
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name2-[3-(4-cyanophenoxy)-2,4-diethylpyrrol-1-yl]-N-methylacetamide
SMILESCCc1cn(CC(=O)NC)c(CC)c1Oc1ccc(C#N)cc1
InChIInChI=1S/C18H21N3O2/c1-4-14-11-21(12-17(22)20-3)16(5-2)18(14)23-15-8-6-13(10-19)7-9-15/h6-9,11H,4-5,12H2,1-3H3,(H,20,22)
InChIKeyKBVXJTMEAHSUOR-UHFFFAOYSA-N
XLogP3.02
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyanophenoxy)-2,4-diethylpyrrol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[3-(4-cyanophenoxy)-2,4-diethylpyrrol-1-yl]-N-methylacetamide (CID 46889805) is 2-[3-(4-cyanophenoxy)-2,4-diethylpyrrol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-(4-cyanophenoxy)-2,4-diethylpyrrol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-(4-cyanophenoxy)-2,4-diethylpyrrol-1-yl]-N-methylacetamide is CCc1cn(CC(=O)NC)c(CC)c1Oc1ccc(C#N)cc1.
What is the InChIKey of 2-[3-(4-cyanophenoxy)-2,4-diethylpyrrol-1-yl]-N-methylacetamide?
The InChIKey is KBVXJTMEAHSUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-4-14-11-21(12-17(22)20-3)16(5-2)18(14)23-15-8-6-13(10-19)7-9-15/h6-9,11H,4-5,12H2,1-3H3,(H,20,22).
What are the key properties of 2-[3-(4-cyanophenoxy)-2,4-diethylpyrrol-1-yl]-N-methylacetamide?
2-[3-(4-cyanophenoxy)-2,4-diethylpyrrol-1-yl]-N-methylacetamide has a molecular weight of 311.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyanophenoxy)-2,4-diethylpyrrol-1-yl]-N-methylacetamide is sourced from PubChem (CID 46889805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).