4-(2,5-dimethylpyrrol-1-yl)-N-propan-2-ylbutanamide

C13H22N2O — CID 3066542

IUPAC4-(2,5-dimethylpyrrol-1-yl)-N-propan-2-ylbutanamide
SMILESCc1ccc(C)n1CCCC(=O)NC(C)C
InChIInChI=1S/C13H22N2O/c1-10(2)14-13(16)6-5-9-15-11(3)7-8-12(15)4/h7-8,10H,5-6,9H2,1-4H3,(H,14,16)
InChIKeyJIHNVNPSNUAORK-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.41
Rot. Bonds5

About 4-(2,5-dimethylpyrrol-1-yl)-N-propan-2-ylbutanamide

4-(2,5-dimethylpyrrol-1-yl)-N-propan-2-ylbutanamide (PubChem CID 3066542) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrol-1-yl)-N-propan-2-ylbutanamide
PubChem CID3066542
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)-N-propan-2-ylbutanamide
SMILESCc1ccc(C)n1CCCC(=O)NC(C)C
InChIInChI=1S/C13H22N2O/c1-10(2)14-13(16)6-5-9-15-11(3)7-8-12(15)4/h7-8,10H,5-6,9H2,1-4H3,(H,14,16)
InChIKeyJIHNVNPSNUAORK-UHFFFAOYSA-N
XLogP2.41
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-propan-2-ylbutanamide?
The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-propan-2-ylbutanamide (CID 3066542) is 4-(2,5-dimethylpyrrol-1-yl)-N-propan-2-ylbutanamide.
What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-N-propan-2-ylbutanamide?
The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-N-propan-2-ylbutanamide is Cc1ccc(C)n1CCCC(=O)NC(C)C.
What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-N-propan-2-ylbutanamide?
The InChIKey is JIHNVNPSNUAORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-10(2)14-13(16)6-5-9-15-11(3)7-8-12(15)4/h7-8,10H,5-6,9H2,1-4H3,(H,14,16).
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-N-propan-2-ylbutanamide?
4-(2,5-dimethylpyrrol-1-yl)-N-propan-2-ylbutanamide has a molecular weight of 222.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrrol-1-yl)-N-propan-2-ylbutanamide is sourced from PubChem (CID 3066542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).