N-[2-(2,6-dimethylphenoxy)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide

C21H25N3O3 — CID 78876067

IUPACN-[2-(2,6-dimethylphenoxy)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
SMILESCc1cc(-n2c(C)cc(C(=O)NCCOc3c(C)cccc3C)c2C)no1
InChIInChI=1S/C21H25N3O3/c1-13-7-6-8-14(2)20(13)26-10-9-22-21(25)18-11-15(3)24(17(18)5)19-12-16(4)27-23-19/h6-8,11-12H,9-10H2,1-5H3,(H,22,25)
InChIKeyJHTFTLUYLPQVJW-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.82
Rot. Bonds6

About N-[2-(2,6-dimethylphenoxy)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide

N-[2-(2,6-dimethylphenoxy)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide (PubChem CID 78876067) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[2-(2,6-dimethylphenoxy)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylphenoxy)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
PubChem CID78876067
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-[2-(2,6-dimethylphenoxy)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
SMILESCc1cc(-n2c(C)cc(C(=O)NCCOc3c(C)cccc3C)c2C)no1
InChIInChI=1S/C21H25N3O3/c1-13-7-6-8-14(2)20(13)26-10-9-22-21(25)18-11-15(3)24(17(18)5)19-12-16(4)27-23-19/h6-8,11-12H,9-10H2,1-5H3,(H,22,25)
InChIKeyJHTFTLUYLPQVJW-UHFFFAOYSA-N
XLogP3.82
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[2-(4-propan-2-ylphenoxy)ethyl]pyrrole-3-carboxamide
CID 112829749
N-[2-(4-aminophenyl)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide;hydrochloride
CID 119548480
2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-phenylmethoxypyrrole-3-carboxamide
CID 32580386
2-[3-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]phenoxy]acetic acid
CID 75417918
N-[[4-(dimethylamino)phenyl]methyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
CID 30186519
N-[(2R)-2-(ethylamino)propyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide;hydrochloride
CID 120650270
N-[[4-(ethylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
CID 78876617
2,5-dimethyl-N-(2-methylbutan-2-yl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
CID 86930292
2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 146085521
2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-4-methoxybutanoic acid
CID 120702759
N-[2-(2,6-dimethylphenoxy)ethyl]-2-hydroxybenzamide
CID 17386421
N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
CID 78871532

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide?
The IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide (CID 78876067) is N-[2-(2,6-dimethylphenoxy)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(2,6-dimethylphenoxy)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(2,6-dimethylphenoxy)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide is Cc1cc(-n2c(C)cc(C(=O)NCCOc3c(C)cccc3C)c2C)no1.
What is the InChIKey of N-[2-(2,6-dimethylphenoxy)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide?
The InChIKey is JHTFTLUYLPQVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-13-7-6-8-14(2)20(13)26-10-9-22-21(25)18-11-15(3)24(17(18)5)19-12-16(4)27-23-19/h6-8,11-12H,9-10H2,1-5H3,(H,22,25).
What are the key properties of N-[2-(2,6-dimethylphenoxy)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide?
N-[2-(2,6-dimethylphenoxy)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylphenoxy)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 78876067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).