2-(2-tert-butylanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone

C21H30N2O — CID 110654078

IUPAC2-(2-tert-butylanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CNc2ccccc2C(C)(C)C)c(C)n1C(C)C
InChIInChI=1S/C21H30N2O/c1-14(2)23-15(3)12-17(16(23)4)20(24)13-22-19-11-9-8-10-18(19)21(5,6)7/h8-12,14,22H,13H2,1-7H3
InChIKeyIZOFZJCGRSDNQT-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.28
Rot. Bonds5

About 2-(2-tert-butylanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone

2-(2-tert-butylanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone (PubChem CID 110654078) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is 2-(2-tert-butylanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(2-tert-butylanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
PubChem CID110654078
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name2-(2-tert-butylanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CNc2ccccc2C(C)(C)C)c(C)n1C(C)C
InChIInChI=1S/C21H30N2O/c1-14(2)23-15(3)12-17(16(23)4)20(24)13-22-19-11-9-8-10-18(19)21(5,6)7/h8-12,14,22H,13H2,1-7H3
InChIKeyIZOFZJCGRSDNQT-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

1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(2-ethylanilino)ethanone
CID 110654070
2-(2-tert-butylanilino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110653897
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(2-propan-2-yloxyanilino)ethanone
CID 110654101
2-(2,5-dichloroanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654145
2-(3,5-dimethylanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654067
2-(2,4-dimethoxyanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654104
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(1-phenylethylamino)ethanone
CID 110654010
2-(benzylamino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654006
2-(3,5-dichloroanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654146
2-(2-bromoanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654321
N-(2,2-diphenylpropyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 18208847
2-(2-tert-butylanilino)-N-(3-methylbutan-2-yl)acetamide
CID 60686094

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(2-tert-butylanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone (CID 110654078) is 2-(2-tert-butylanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(2-tert-butylanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(2-tert-butylanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CNc2ccccc2C(C)(C)C)c(C)n1C(C)C.
What is the InChIKey of 2-(2-tert-butylanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
The InChIKey is IZOFZJCGRSDNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-14(2)23-15(3)12-17(16(23)4)20(24)13-22-19-11-9-8-10-18(19)21(5,6)7/h8-12,14,22H,13H2,1-7H3.
What are the key properties of 2-(2-tert-butylanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
2-(2-tert-butylanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)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 2-(2-tert-butylanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110654078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).