[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium

C23H35N2O2+ — CID 8515355

IUPAC[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H34N2O2/c1-4-27-21-7-5-17(6-8-21)15-25(3)16(2)22(26)24-23-12-18-9-19(13-23)11-20(10-18)14-23/h5-8,16,18-20H,4,9-15H2,1-3H3,(H,24,26)/p+1/t16-,18?,19?,20?,23?/m0/s1
InChIKeyPPPPQFCIXYOGGU-KTIUQTLCSA-O
MW371.55 g/mol
LogP2.57
Rot. Bonds7

About [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium

[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium (PubChem CID 8515355) has the molecular formula C23H35N2O2+ and a molecular weight of 371.55 g/mol. Its IUPAC name is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
PubChem CID8515355
Molecular FormulaC23H35N2O2+
Molecular Weight371.55 g/mol
Exact Mass371.27
IUPAC Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H34N2O2/c1-4-27-21-7-5-17(6-8-21)15-25(3)16(2)22(26)24-23-12-18-9-19(13-23)11-20(10-18)14-23/h5-8,16,18-20H,4,9-15H2,1-3H3,(H,24,26)/p+1/t16-,18?,19?,20?,23?/m0/s1
InChIKeyPPPPQFCIXYOGGU-KTIUQTLCSA-O
XLogP2.57
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123694
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8798946
benzyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274599
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 9494768
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 9494947
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
CID 9347687
1-(1-adamantyl)-3-(4-ethoxyphenyl)thiourea
CID 2890490
N-(1-adamantylcarbamoyl)-2-[(4-ethoxyphenyl)methyl-methylamino]acetamide
CID 8798899
[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 9494899
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 9494909
(4-ethoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]azanium
CID 8695189
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-[(2-methylphenyl)methyl]azanium
CID 9347931

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium?
The IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium (CID 8515355) is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium is CCOc1ccc(C[NH+](C)[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium?
The InChIKey is PPPPQFCIXYOGGU-KTIUQTLCSA-O. The full InChI is InChI=1S/C23H34N2O2/c1-4-27-21-7-5-17(6-8-21)15-25(3)16(2)22(26)24-23-12-18-9-19(13-23)11-20(10-18)14-23/h5-8,16,18-20H,4,9-15H2,1-3H3,(H,24,26)/p+1/t16-,18?,19?,20?,23?/m0/s1.
What are the key properties of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium?
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium has a molecular weight of 371.55 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 8515355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).