methyl-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

C21H36N3O2+ — CID 8635335

IUPACmethyl-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCc1cc(C)c(NC(=O)C[NH+](C)CC(=O)N[C@@H](C)CCC(C)C)c(C)c1
InChIInChI=1S/C21H35N3O2/c1-14(2)8-9-18(6)22-19(25)12-24(7)13-20(26)23-21-16(4)10-15(3)11-17(21)5/h10-11,14,18H,8-9,12-13H2,1-7H3,(H,22,25)(H,23,26)/p+1/t18-/m0/s1
InChIKeyYNEZEXDDQZNBBM-SFHVURJKSA-O
MW362.54 g/mol
LogP2.01
Rot. Bonds9

About methyl-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

methyl-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (PubChem CID 8635335) has the molecular formula C21H36N3O2+ and a molecular weight of 362.54 g/mol. Its IUPAC name is methyl-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.

Molecular Properties

Compound Namemethyl-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
PubChem CID8635335
Molecular FormulaC21H36N3O2+
Molecular Weight362.54 g/mol
Exact Mass362.28
IUPAC Namemethyl-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCc1cc(C)c(NC(=O)C[NH+](C)CC(=O)N[C@@H](C)CCC(C)C)c(C)c1
InChIInChI=1S/C21H35N3O2/c1-14(2)8-9-18(6)22-19(25)12-24(7)13-20(26)23-21-16(4)10-15(3)11-17(21)5/h10-11,14,18H,8-9,12-13H2,1-7H3,(H,22,25)(H,23,26)/p+1/t18-/m0/s1
InChIKeyYNEZEXDDQZNBBM-SFHVURJKSA-O
XLogP2.01
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze methyl-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

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
[2-[di(propan-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339800
[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]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8622767
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-(2,6-diethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339145
methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8896238
methyl-(3-methylbut-2-enyl)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8622091
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339154
methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
CID 9049949

Frequently Asked Questions

What is the IUPAC name of methyl-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The IUPAC name of methyl-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (CID 8635335) is methyl-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.
What is the SMILES notation for methyl-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The canonical SMILES for methyl-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is Cc1cc(C)c(NC(=O)C[NH+](C)CC(=O)N[C@@H](C)CCC(C)C)c(C)c1.
What is the InChIKey of methyl-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The InChIKey is YNEZEXDDQZNBBM-SFHVURJKSA-O. The full InChI is InChI=1S/C21H35N3O2/c1-14(2)8-9-18(6)22-19(25)12-24(7)13-20(26)23-21-16(4)10-15(3)11-17(21)5/h10-11,14,18H,8-9,12-13H2,1-7H3,(H,22,25)(H,23,26)/p+1/t18-/m0/s1.
What are the key properties of methyl-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
methyl-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium has a molecular weight of 362.54 g/mol, XLogP of 2.01, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is sourced from PubChem (CID 8635335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).