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

C20H28N2O3 — CID 110654299

IUPAC1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4-dimethoxyanilino)ethanone
SMILESCOc1ccc(NCC(=O)c2cc(C)n(C(C)(C)C)c2C)cc1OC
InChIInChI=1S/C20H28N2O3/c1-13-10-16(14(2)22(13)20(3,4)5)17(23)12-21-15-8-9-18(24-6)19(11-15)25-7/h8-11,21H,12H2,1-7H3
InChIKeyRKBQYQAHUAYTON-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.17
Rot. Bonds6

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

1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4-dimethoxyanilino)ethanone (PubChem CID 110654299) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4-dimethoxyanilino)ethanone.

Molecular Properties

Compound Name1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4-dimethoxyanilino)ethanone
PubChem CID110654299
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4-dimethoxyanilino)ethanone
SMILESCOc1ccc(NCC(=O)c2cc(C)n(C(C)(C)C)c2C)cc1OC
InChIInChI=1S/C20H28N2O3/c1-13-10-16(14(2)22(13)20(3,4)5)17(23)12-21-15-8-9-18(24-6)19(11-15)25-7/h8-11,21H,12H2,1-7H3
InChIKeyRKBQYQAHUAYTON-UHFFFAOYSA-N
XLogP4.17
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4,5-trimethoxyanilino)ethanone
CID 110654331
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-methoxy-5-methylanilino)ethanone
CID 110654294
2-(3-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654288
methyl 3-[[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654308
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-propan-2-ylanilino)ethanone
CID 110654271
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone
CID 110654209
2-(2-bromoanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654321
2-(2-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654323
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dimethoxyanilino)acetamide
CID 109008835
N-(3,4-difluorophenyl)-2-(3,4-dimethoxyanilino)acetamide
CID 109009628
2-(3,4-dichloroanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 9098792
2-(4-bromo-3-methylanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 9099482

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4-dimethoxyanilino)ethanone?
The IUPAC name of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4-dimethoxyanilino)ethanone (CID 110654299) is 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4-dimethoxyanilino)ethanone.
What is the SMILES notation for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4-dimethoxyanilino)ethanone?
The canonical SMILES for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4-dimethoxyanilino)ethanone is COc1ccc(NCC(=O)c2cc(C)n(C(C)(C)C)c2C)cc1OC.
What is the InChIKey of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4-dimethoxyanilino)ethanone?
The InChIKey is RKBQYQAHUAYTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-13-10-16(14(2)22(13)20(3,4)5)17(23)12-21-15-8-9-18(24-6)19(11-15)25-7/h8-11,21H,12H2,1-7H3.
What are the key properties of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4-dimethoxyanilino)ethanone?
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4-dimethoxyanilino)ethanone has a molecular weight of 344.46 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4-dimethoxyanilino)ethanone is sourced from PubChem (CID 110654299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).