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

C21H30N2O4 — CID 110654331

IUPAC1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4,5-trimethoxyanilino)ethanone
SMILESCOc1cc(NCC(=O)c2cc(C)n(C(C)(C)C)c2C)cc(OC)c1OC
InChIInChI=1S/C21H30N2O4/c1-13-9-16(14(2)23(13)21(3,4)5)17(24)12-22-15-10-18(25-6)20(27-8)19(11-15)26-7/h9-11,22H,12H2,1-8H3
InChIKeySORIOEJWFUPLMZ-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.18
Rot. Bonds7

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

1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4,5-trimethoxyanilino)ethanone (PubChem CID 110654331) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4,5-trimethoxyanilino)ethanone.

Molecular Properties

Compound Name1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4,5-trimethoxyanilino)ethanone
PubChem CID110654331
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4,5-trimethoxyanilino)ethanone
SMILESCOc1cc(NCC(=O)c2cc(C)n(C(C)(C)C)c2C)cc(OC)c1OC
InChIInChI=1S/C21H30N2O4/c1-13-9-16(14(2)23(13)21(3,4)5)17(24)12-22-15-10-18(25-6)20(27-8)19(11-15)26-7/h9-11,22H,12H2,1-8H3
InChIKeySORIOEJWFUPLMZ-UHFFFAOYSA-N
XLogP4.18
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-dimethoxyanilino)ethanone
CID 110654299
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-methoxy-5-methylanilino)ethanone
CID 110654294
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-propan-2-ylanilino)ethanone
CID 110654271
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-[2-(4-methoxyphenyl)ethylamino]ethanone
CID 110654209
2-(2-bromoanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654321
N-(4-acetamidophenyl)-2-(3,4,5-trimethoxyanilino)acetamide
CID 109010044
2-(2-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654323
N-(2,5-dimethoxyphenyl)-2-(3,4,5-trimethoxyanilino)acetamide
CID 51178370
2-(3,4,5-trimethoxyanilino)ethanol
CID 28571961
N-(3-fluorophenyl)-2-(3,4,5-trimethoxyanilino)acetamide
CID 51178406
N-(3-chlorophenyl)-2-(3,4,5-trimethoxyanilino)acetamide
CID 78793058

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4,5-trimethoxyanilino)ethanone?
The IUPAC name of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4,5-trimethoxyanilino)ethanone (CID 110654331) is 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4,5-trimethoxyanilino)ethanone.
What is the SMILES notation for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4,5-trimethoxyanilino)ethanone?
The canonical SMILES for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4,5-trimethoxyanilino)ethanone is COc1cc(NCC(=O)c2cc(C)n(C(C)(C)C)c2C)cc(OC)c1OC.
What is the InChIKey of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4,5-trimethoxyanilino)ethanone?
The InChIKey is SORIOEJWFUPLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-13-9-16(14(2)23(13)21(3,4)5)17(24)12-22-15-10-18(25-6)20(27-8)19(11-15)26-7/h9-11,22H,12H2,1-8H3.
What are the key properties of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4,5-trimethoxyanilino)ethanone?
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4,5-trimethoxyanilino)ethanone has a molecular weight of 374.48 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4,5-trimethoxyanilino)ethanone is sourced from PubChem (CID 110654331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).