methyl-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl]-[[4-(methylcarbamoyl)phenyl]methyl]azanium

C20H26N3O2+ — CID 9123506

IUPACmethyl-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl]-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)[C@@H](C)C(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C20H25N3O2/c1-15(20(25)23(4)18-8-6-5-7-9-18)22(3)14-16-10-12-17(13-11-16)19(24)21-2/h5-13,15H,14H2,1-4H3,(H,21,24)/p+1/t15-/m0/s1
InChIKeyWHIJVKIFIMTOHU-HNNXBMFYSA-O
MW340.45 g/mol
LogP1.11
Rot. Bonds6

About methyl-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl]-[[4-(methylcarbamoyl)phenyl]methyl]azanium

methyl-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl]-[[4-(methylcarbamoyl)phenyl]methyl]azanium (PubChem CID 9123506) has the molecular formula C20H26N3O2+ and a molecular weight of 340.45 g/mol. Its IUPAC name is methyl-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl]-[[4-(methylcarbamoyl)phenyl]methyl]azanium.

Molecular Properties

Compound Namemethyl-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl]-[[4-(methylcarbamoyl)phenyl]methyl]azanium
PubChem CID9123506
Molecular FormulaC20H26N3O2+
Molecular Weight340.45 g/mol
Exact Mass340.20
IUPAC Namemethyl-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl]-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)[C@@H](C)C(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C20H25N3O2/c1-15(20(25)23(4)18-8-6-5-7-9-18)22(3)14-16-10-12-17(13-11-16)19(24)21-2/h5-13,15H,14H2,1-4H3,(H,21,24)/p+1/t15-/m0/s1
InChIKeyWHIJVKIFIMTOHU-HNNXBMFYSA-O
XLogP1.11
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123412
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9003362
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123805
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123694
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl]azanium
CID 8773723
[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123912
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium
CID 9123936
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
CID 9125740
ethane;N-methylbenzamide;2-methylpropane
CID 161462553
ethyl-[2-(ethylamino)-2-oxoethyl]-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl]azanium
CID 9433236
4-[[[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide
CID 55445469
(4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123291

Frequently Asked Questions

What is the IUPAC name of methyl-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl]-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The IUPAC name of methyl-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl]-[[4-(methylcarbamoyl)phenyl]methyl]azanium (CID 9123506) is methyl-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl]-[[4-(methylcarbamoyl)phenyl]methyl]azanium.
What is the SMILES notation for methyl-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl]-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The canonical SMILES for methyl-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl]-[[4-(methylcarbamoyl)phenyl]methyl]azanium is CNC(=O)c1ccc(C[NH+](C)[C@@H](C)C(=O)N(C)c2ccccc2)cc1.
What is the InChIKey of methyl-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl]-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The InChIKey is WHIJVKIFIMTOHU-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H25N3O2/c1-15(20(25)23(4)18-8-6-5-7-9-18)22(3)14-16-10-12-17(13-11-16)19(24)21-2/h5-13,15H,14H2,1-4H3,(H,21,24)/p+1/t15-/m0/s1.
What are the key properties of methyl-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl]-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
methyl-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl]-[[4-(methylcarbamoyl)phenyl]methyl]azanium has a molecular weight of 340.45 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl]-[[4-(methylcarbamoyl)phenyl]methyl]azanium is sourced from PubChem (CID 9123506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).