[2-(1-adamantylamino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium

C20H27F2N2O+ — CID 9376217

IUPAC[2-(1-adamantylamino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(F)c(F)c1
InChIInChI=1S/C20H26F2N2O/c1-12(16-2-3-17(21)18(22)7-16)23-11-19(25)24-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,12-15,23H,4-6,8-11H2,1H3,(H,24,25)/p+1/t12-,13?,14?,15?,20?/m0/s1
InChIKeyZFYKMMPHGJPNIC-PGBBXINNSA-O
MW349.44 g/mol
LogP2.67
Rot. Bonds5

About [2-(1-adamantylamino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium

[2-(1-adamantylamino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium (PubChem CID 9376217) has the molecular formula C20H27F2N2O+ and a molecular weight of 349.44 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
PubChem CID9376217
Molecular FormulaC20H27F2N2O+
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(F)c(F)c1
InChIInChI=1S/C20H26F2N2O/c1-12(16-2-3-17(21)18(22)7-16)23-11-19(25)24-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,12-15,23H,4-6,8-11H2,1H3,(H,24,25)/p+1/t12-,13?,14?,15?,20?/m0/s1
InChIKeyZFYKMMPHGJPNIC-PGBBXINNSA-O
XLogP2.67
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [2-(1-adamantylamino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium with MolForge

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Related Compounds

[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-[(1R)-1-(3-chlorophenyl)ethyl]azanium
CID 9307413
[2-(1-adamantylamino)-2-oxoethyl]-benzhydrylazanium
CID 7971177
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]azanium
CID 9376531
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 8710655
N-(1-adamantyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 9335484
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9375590
(2R)-N-(1-adamantyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 9055668
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376397
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
CID 9334846
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9377129
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8638737
[2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 16521264

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium (CID 9376217) is [2-(1-adamantylamino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium is C[C@H]([NH2+]CC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium?
The InChIKey is ZFYKMMPHGJPNIC-PGBBXINNSA-O. The full InChI is InChI=1S/C20H26F2N2O/c1-12(16-2-3-17(21)18(22)7-16)23-11-19(25)24-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,12-15,23H,4-6,8-11H2,1H3,(H,24,25)/p+1/t12-,13?,14?,15?,20?/m0/s1.
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium?
[2-(1-adamantylamino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium has a molecular weight of 349.44 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium is sourced from PubChem (CID 9376217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).