[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

C26H38N3O2+ — CID 8622767

IUPAC[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCCc1ccc([C@H](NC(=O)C[NH+](C)CC(=O)Nc2c(C)cc(C)cc2C)C(C)C)cc1
InChIInChI=1S/C26H37N3O2/c1-8-21-9-11-22(12-10-21)25(17(2)3)27-23(30)15-29(7)16-24(31)28-26-19(5)13-18(4)14-20(26)6/h9-14,17,25H,8,15-16H2,1-7H3,(H,27,30)(H,28,31)/p+1/t25-/m1/s1
InChIKeyXGPVRDHOSRBNLW-RUZDIDTESA-O
MW424.61 g/mol
LogP3.14
Rot. Bonds9

About [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (PubChem CID 8622767) has the molecular formula C26H38N3O2+ and a molecular weight of 424.61 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
PubChem CID8622767
Molecular FormulaC26H38N3O2+
Molecular Weight424.61 g/mol
Exact Mass424.30
IUPAC Name[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCCc1ccc([C@H](NC(=O)C[NH+](C)CC(=O)Nc2c(C)cc(C)cc2C)C(C)C)cc1
InChIInChI=1S/C26H37N3O2/c1-8-21-9-11-22(12-10-21)25(17(2)3)27-23(30)15-29(7)16-24(31)28-26-19(5)13-18(4)14-20(26)6/h9-14,17,25H,8,15-16H2,1-7H3,(H,27,30)(H,28,31)/p+1/t25-/m1/s1
InChIKeyXGPVRDHOSRBNLW-RUZDIDTESA-O
XLogP3.14
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9338807
[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8818344
methyl-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8635335
[2-(2,6-diethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339145
[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9126045
methyl-[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8622808
methyl-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8622689
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9338595
methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9338626
[2-[di(propan-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339800
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9043829
[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339260

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The IUPAC name of [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (CID 8622767) is [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.
What is the SMILES notation for [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The canonical SMILES for [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is CCc1ccc([C@H](NC(=O)C[NH+](C)CC(=O)Nc2c(C)cc(C)cc2C)C(C)C)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The InChIKey is XGPVRDHOSRBNLW-RUZDIDTESA-O. The full InChI is InChI=1S/C26H37N3O2/c1-8-21-9-11-22(12-10-21)25(17(2)3)27-23(30)15-29(7)16-24(31)28-26-19(5)13-18(4)14-20(26)6/h9-14,17,25H,8,15-16H2,1-7H3,(H,27,30)(H,28,31)/p+1/t25-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium has a molecular weight of 424.61 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is sourced from PubChem (CID 8622767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).