1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone

C21H30N2O2 — CID 110654209

IUPAC1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone
SMILESCOc1ccc(CCNCC(=O)c2cc(C)n(C(C)(C)C)c2C)cc1
InChIInChI=1S/C21H30N2O2/c1-15-13-19(16(2)23(15)21(3,4)5)20(24)14-22-12-11-17-7-9-18(25-6)10-8-17/h7-10,13,22H,11-12,14H2,1-6H3
InChIKeyAAQZPNLAHPVRKM-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.88
Rot. Bonds7

About 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone

1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone (PubChem CID 110654209) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone.

Molecular Properties

Compound Name1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone
PubChem CID110654209
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone
SMILESCOc1ccc(CCNCC(=O)c2cc(C)n(C(C)(C)C)c2C)cc1
InChIInChI=1S/C21H30N2O2/c1-15-13-19(16(2)23(15)21(3,4)5)20(24)14-22-12-11-17-7-9-18(25-6)10-8-17/h7-10,13,22H,11-12,14H2,1-6H3
InChIKeyAAQZPNLAHPVRKM-UHFFFAOYSA-N
XLogP3.88
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethylphenoxy)ethanone
CID 110656181
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-[2-(4-methoxyphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 109001188
ethyl 2-[2-(4-methoxyphenyl)ethylamino]acetate
CID 28574259
1-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone
CID 82104490
1-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone
CID 82101484
2-[2-(4-methoxyphenyl)ethylamino]-N-propylacetamide
CID 28574182
2-[2-(4-methoxyphenyl)ethylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 108997174
N-(2,6-diethylphenyl)-2-[2-(4-methoxyphenyl)ethylamino]acetamide
CID 109001189
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-propan-2-ylanilino)ethanone
CID 110654271
N-(2,6-difluorophenyl)-2-[2-(4-methoxyphenyl)ethylamino]acetamide
CID 109001267

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone?
The IUPAC name of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone (CID 110654209) is 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone.
What is the SMILES notation for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone?
The canonical SMILES for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone is COc1ccc(CCNCC(=O)c2cc(C)n(C(C)(C)C)c2C)cc1.
What is the InChIKey of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone?
The InChIKey is AAQZPNLAHPVRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-15-13-19(16(2)23(15)21(3,4)5)20(24)14-22-12-11-17-7-9-18(25-6)10-8-17/h7-10,13,22H,11-12,14H2,1-6H3.
What are the key properties of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone?
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone has a molecular weight of 342.48 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone is sourced from PubChem (CID 110654209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).