[2-(4-chloroanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium

C21H24ClN4O3+ — CID 8815665

IUPAC[2-(4-chloroanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium
SMILESCc1cc(-n2c(C)cc(C(=O)C[NH+](C)CC(=O)Nc3ccc(Cl)cc3)c2C)no1
InChIInChI=1S/C21H23ClN4O3/c1-13-9-18(15(3)26(13)20-10-14(2)29-24-20)19(27)11-25(4)12-21(28)23-17-7-5-16(22)6-8-17/h5-10H,11-12H2,1-4H3,(H,23,28)/p+1
InChIKeyAYMQUULUADZYTR-UHFFFAOYSA-O
MW415.90 g/mol
LogP2.38
Rot. Bonds7

About [2-(4-chloroanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium

[2-(4-chloroanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium (PubChem CID 8815665) has the molecular formula C21H24ClN4O3+ and a molecular weight of 415.90 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium
PubChem CID8815665
Molecular FormulaC21H24ClN4O3+
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium
SMILESCc1cc(-n2c(C)cc(C(=O)C[NH+](C)CC(=O)Nc3ccc(Cl)cc3)c2C)no1
InChIInChI=1S/C21H23ClN4O3/c1-13-9-18(15(3)26(13)20-10-14(2)29-24-20)19(27)11-25(4)12-21(28)23-17-7-5-16(22)6-8-17/h5-10H,11-12H2,1-4H3,(H,23,28)/p+1
InChIKeyAYMQUULUADZYTR-UHFFFAOYSA-O
XLogP2.38
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl]-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8815452
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 31098948
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 41293164
1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-3-methylurea
CID 53498550
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 2672240
2-(4-chloro-2-nitrophenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 7991192
2-[(2,4-difluorophenyl)methyl-methylamino]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 55542900
N-(4-chlorophenyl)-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 68647812
1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 7819803
2-(4-bromophenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 7815687
2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 146085521
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2544771

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium?
The IUPAC name of [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) is [2-(4-chloroanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium is Cc1cc(-n2c(C)cc(C(=O)C[NH+](C)CC(=O)Nc3ccc(Cl)cc3)c2C)no1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium?
The InChIKey is AYMQUULUADZYTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23ClN4O3/c1-13-9-18(15(3)26(13)20-10-14(2)29-24-20)19(27)11-25(4)12-21(28)23-17-7-5-16(22)6-8-17/h5-10H,11-12H2,1-4H3,(H,23,28)/p+1.
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium?
[2-(4-chloroanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium has a molecular weight of 415.90 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8815665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).