2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-(1-phenylbutyl)pyrrole-3-carboxamide

C21H25N3O2 — CID 112811994

IUPAC2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-(1-phenylbutyl)pyrrole-3-carboxamide
SMILESCCCC(NC(=O)c1cc(C)n(-c2cc(C)on2)c1C)c1ccccc1
InChIInChI=1S/C21H25N3O2/c1-5-9-19(17-10-7-6-8-11-17)22-21(25)18-12-14(2)24(16(18)4)20-13-15(3)26-23-20/h6-8,10-13,19H,5,9H2,1-4H3,(H,22,25)
InChIKeyUORKHPKZILQPBS-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.66
Rot. Bonds6

About 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-(1-phenylbutyl)pyrrole-3-carboxamide

2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-(1-phenylbutyl)pyrrole-3-carboxamide (PubChem CID 112811994) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-(1-phenylbutyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-(1-phenylbutyl)pyrrole-3-carboxamide
PubChem CID112811994
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-(1-phenylbutyl)pyrrole-3-carboxamide
SMILESCCCC(NC(=O)c1cc(C)n(-c2cc(C)on2)c1C)c1ccccc1
InChIInChI=1S/C21H25N3O2/c1-5-9-19(17-10-7-6-8-11-17)22-21(25)18-12-14(2)24(16(18)4)20-13-15(3)26-23-20/h6-8,10-13,19H,5,9H2,1-4H3,(H,22,25)
InChIKeyUORKHPKZILQPBS-UHFFFAOYSA-N
XLogP4.66
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-(1-phenylbutyl)pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-(1-phenylbutyl)pyrrole-3-carboxamide (CID 112811994) is 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-(1-phenylbutyl)pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-(1-phenylbutyl)pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-(1-phenylbutyl)pyrrole-3-carboxamide is CCCC(NC(=O)c1cc(C)n(-c2cc(C)on2)c1C)c1ccccc1.
What is the InChIKey of 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-(1-phenylbutyl)pyrrole-3-carboxamide?
The InChIKey is UORKHPKZILQPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-5-9-19(17-10-7-6-8-11-17)22-21(25)18-12-14(2)24(16(18)4)20-13-15(3)26-23-20/h6-8,10-13,19H,5,9H2,1-4H3,(H,22,25).
What are the key properties of 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-(1-phenylbutyl)pyrrole-3-carboxamide?
2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-(1-phenylbutyl)pyrrole-3-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-(1-phenylbutyl)pyrrole-3-carboxamide is sourced from PubChem (CID 112811994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).