[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]azanium

C22H27N4O2+ — CID 8557498

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]azanium
SMILESCc1cccc(C)c1NC(=O)C[NH+](C)CC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C22H26N4O2/c1-16-8-7-9-17(2)22(16)23-20(27)14-25(3)15-21(28)26-13-12-19(24-26)18-10-5-4-6-11-18/h4-11H,12-15H2,1-3H3,(H,23,27)/p+1
InChIKeyBSVMBRDYINFWKJ-UHFFFAOYSA-O
MW379.48 g/mol
LogP1.39
Rot. Bonds6

About [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]azanium

[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]azanium (PubChem CID 8557498) has the molecular formula C22H27N4O2+ and a molecular weight of 379.48 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]azanium.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]azanium
PubChem CID8557498
Molecular FormulaC22H27N4O2+
Molecular Weight379.48 g/mol
Exact Mass379.21
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]azanium
SMILESCc1cccc(C)c1NC(=O)C[NH+](C)CC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C22H26N4O2/c1-16-8-7-9-17(2)22(16)23-20(27)14-25(3)15-21(28)26-13-12-19(24-26)18-10-5-4-6-11-18/h4-11H,12-15H2,1-3H3,(H,23,27)/p+1
InChIKeyBSVMBRDYINFWKJ-UHFFFAOYSA-O
XLogP1.39
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]azanium with MolForge

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Related Compounds

methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8710563
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 55311410
4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
CID 43000861
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
CID 8793756
[2-(2,6-dichloroanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 2699964
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339134
N-(5-methylhexan-2-yl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 134035790
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 17451432
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium
CID 9222015
N-[4-(ethylsulfonylamino)-3-methylphenyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55947302
N-cyclopentyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18106168
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339169

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]azanium?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]azanium (CID 8557498) is [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]azanium.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]azanium?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]azanium is Cc1cccc(C)c1NC(=O)C[NH+](C)CC(=O)N1CCC(c2ccccc2)=N1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]azanium?
The InChIKey is BSVMBRDYINFWKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N4O2/c1-16-8-7-9-17(2)22(16)23-20(27)14-25(3)15-21(28)26-13-12-19(24-26)18-10-5-4-6-11-18/h4-11H,12-15H2,1-3H3,(H,23,27)/p+1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]azanium?
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]azanium has a molecular weight of 379.48 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]azanium is sourced from PubChem (CID 8557498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).