[2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium

C22H31FN3O2+ — CID 9223781

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)NCC12CC3CC(CC(C3)C1)C2)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C22H30FN3O2/c1-26(13-21(28)25-19-4-2-3-18(23)8-19)12-20(27)24-14-22-9-15-5-16(10-22)7-17(6-15)11-22/h2-4,8,15-17H,5-7,9-14H2,1H3,(H,24,27)(H,25,28)/p+1
InChIKeyBZYCSOUPXIIFSC-UHFFFAOYSA-O
MW388.51 g/mol
LogP1.61
Rot. Bonds7

About [2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium

[2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9223781) has the molecular formula C22H31FN3O2+ and a molecular weight of 388.51 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
PubChem CID9223781
Molecular FormulaC22H31FN3O2+
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)NCC12CC3CC(CC(C3)C1)C2)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C22H30FN3O2/c1-26(13-21(28)25-19-4-2-3-18(23)8-19)12-20(27)24-14-22-9-15-5-16(10-22)7-17(6-15)11-22/h2-4,8,15-17H,5-7,9-14H2,1H3,(H,24,27)(H,25,28)/p+1
InChIKeyBZYCSOUPXIIFSC-UHFFFAOYSA-O
XLogP1.61
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250573
[2-(2,4-difluoroanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2658603
(4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8908190
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9433890
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250786
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8846604
[2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9250680
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250391
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250377
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250684
[2-(2,5-dimethylanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2714120
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 9223749

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium (CID 9223781) is [2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)NCC12CC3CC(CC(C3)C1)C2)CC(=O)Nc1cccc(F)c1.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is BZYCSOUPXIIFSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30FN3O2/c1-26(13-21(28)25-19-4-2-3-18(23)8-19)12-20(27)24-14-22-9-15-5-16(10-22)7-17(6-15)11-22/h2-4,8,15-17H,5-7,9-14H2,1H3,(H,24,27)(H,25,28)/p+1.
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
[2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 388.51 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9223781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).