[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium

C21H27N6O2+ — CID 8793632

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium
SMILESCc1cccc(C)c1NC(=O)C[NH+](C)CC(=O)c1cc(C)n(-c2ncn[nH]2)c1C
InChIInChI=1S/C21H26N6O2/c1-13-7-6-8-14(2)20(13)24-19(29)11-26(5)10-18(28)17-9-15(3)27(16(17)4)21-22-12-23-25-21/h6-9,12H,10-11H2,1-5H3,(H,24,29)(H,22,23,25)/p+1
InChIKeyHXRDEFSXNZBEEX-UHFFFAOYSA-O
MW395.49 g/mol
LogP1.17
Rot. Bonds7

About [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium

[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium (PubChem CID 8793632) has the molecular formula C21H27N6O2+ and a molecular weight of 395.49 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium
PubChem CID8793632
Molecular FormulaC21H27N6O2+
Molecular Weight395.49 g/mol
Exact Mass395.22
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium
SMILESCc1cccc(C)c1NC(=O)C[NH+](C)CC(=O)c1cc(C)n(-c2ncn[nH]2)c1C
InChIInChI=1S/C21H26N6O2/c1-13-7-6-8-14(2)20(13)24-19(29)11-26(5)10-18(28)17-9-15(3)27(16(17)4)21-22-12-23-25-21/h6-9,12H,10-11H2,1-5H3,(H,24,29)(H,22,23,25)/p+1
InChIKeyHXRDEFSXNZBEEX-UHFFFAOYSA-O
XLogP1.17
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-methylazanium
CID 8793630
2-[[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 8846338
1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[1-(2-fluorophenyl)ethylsulfanyl]ethanone
CID 56521473
[2-(2,6-dichloroanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 2699964
1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylethanone
CID 56521465
[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 9221931
[2-(4-chloroanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8815665
4-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 7757289
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8622263
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium
CID 8842758
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium
CID 9222015
N-(2,6-dimethylphenyl)-2-[4-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetamide
CID 37213673

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium (CID 8793632) is [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium is Cc1cccc(C)c1NC(=O)C[NH+](C)CC(=O)c1cc(C)n(-c2ncn[nH]2)c1C.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium?
The InChIKey is HXRDEFSXNZBEEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N6O2/c1-13-7-6-8-14(2)20(13)24-19(29)11-26(5)10-18(28)17-9-15(3)27(16(17)4)21-22-12-23-25-21/h6-9,12H,10-11H2,1-5H3,(H,24,29)(H,22,23,25)/p+1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium?
[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium has a molecular weight of 395.49 g/mol, XLogP of 1.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8793632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).