1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-propan-2-ylanilino)ethanone

C21H30N2O — CID 110654271

IUPAC1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-propan-2-ylanilino)ethanone
SMILESCc1cc(C(=O)CNc2ccc(C(C)C)cc2)c(C)n1C(C)(C)C
InChIInChI=1S/C21H30N2O/c1-14(2)17-8-10-18(11-9-17)22-13-20(24)19-12-15(3)23(16(19)4)21(5,6)7/h8-12,14,22H,13H2,1-7H3
InChIKeyAWHQRFIXIQRMSX-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.28
Rot. Bonds5

About 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-propan-2-ylanilino)ethanone

1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-propan-2-ylanilino)ethanone (PubChem CID 110654271) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-propan-2-ylanilino)ethanone.

Molecular Properties

Compound Name1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-propan-2-ylanilino)ethanone
PubChem CID110654271
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-propan-2-ylanilino)ethanone
SMILESCc1cc(C(=O)CNc2ccc(C(C)C)cc2)c(C)n1C(C)(C)C
InChIInChI=1S/C21H30N2O/c1-14(2)17-8-10-18(11-9-17)22-13-20(24)19-12-15(3)23(16(19)4)21(5,6)7/h8-12,14,22H,13H2,1-7H3
InChIKeyAWHQRFIXIQRMSX-UHFFFAOYSA-N
XLogP5.28
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654288
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4-dimethoxyanilino)ethanone
CID 110654299
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4,5-trimethoxyanilino)ethanone
CID 110654331
methyl 3-[[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654308
2-(2-bromoanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654321
2-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 39448754
2-(2-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654323
2-(4-chloroanilino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110653903
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-methoxy-5-methylanilino)ethanone
CID 110654294
2-(3,5-dichloroanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654146
ethane;1-(4-propan-2-ylanilino)propan-2-one
CID 143636599
2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654783

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-propan-2-ylanilino)ethanone?
The IUPAC name of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-propan-2-ylanilino)ethanone (CID 110654271) is 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-propan-2-ylanilino)ethanone.
What is the SMILES notation for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-propan-2-ylanilino)ethanone?
The canonical SMILES for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-propan-2-ylanilino)ethanone is Cc1cc(C(=O)CNc2ccc(C(C)C)cc2)c(C)n1C(C)(C)C.
What is the InChIKey of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-propan-2-ylanilino)ethanone?
The InChIKey is AWHQRFIXIQRMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-14(2)17-8-10-18(11-9-17)22-13-20(24)19-12-15(3)23(16(19)4)21(5,6)7/h8-12,14,22H,13H2,1-7H3.
What are the key properties of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-propan-2-ylanilino)ethanone?
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-propan-2-ylanilino)ethanone has a molecular weight of 326.48 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-propan-2-ylanilino)ethanone is sourced from PubChem (CID 110654271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).