[2-(azocan-1-yl)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium

C22H36N3O4+ — CID 8819024

IUPAC[2-(azocan-1-yl)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
SMILESCCOc1ccc(NC(=O)C[NH+](C)CC(=O)N2CCCCCCC2)cc1OCC
InChIInChI=1S/C22H35N3O4/c1-4-28-19-12-11-18(15-20(19)29-5-2)23-21(26)16-24(3)17-22(27)25-13-9-7-6-8-10-14-25/h11-12,15H,4-10,13-14,16-17H2,1-3H3,(H,23,26)/p+1
InChIKeyTTXTYVNAUBLCKM-UHFFFAOYSA-O
MW406.55 g/mol
LogP1.73
Rot. Bonds9

About [2-(azocan-1-yl)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium

[2-(azocan-1-yl)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium (PubChem CID 8819024) has the molecular formula C22H36N3O4+ and a molecular weight of 406.55 g/mol. Its IUPAC name is [2-(azocan-1-yl)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(azocan-1-yl)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
PubChem CID8819024
Molecular FormulaC22H36N3O4+
Molecular Weight406.55 g/mol
Exact Mass406.27
IUPAC Name[2-(azocan-1-yl)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
SMILESCCOc1ccc(NC(=O)C[NH+](C)CC(=O)N2CCCCCCC2)cc1OCC
InChIInChI=1S/C22H35N3O4/c1-4-28-19-12-11-18(15-20(19)29-5-2)23-21(26)16-24(3)17-22(27)25-13-9-7-6-8-10-14-25/h11-12,15H,4-10,13-14,16-17H2,1-3H3,(H,23,26)/p+1
InChIKeyTTXTYVNAUBLCKM-UHFFFAOYSA-O
XLogP1.73
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(azocan-1-yl)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]azanium
CID 8818680
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium
CID 8818669
[2-(tert-butylamino)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 8767414
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049865
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-(2-methylprop-2-enyl)azanium
CID 8818719
[2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-methylazanium
CID 8818636
2-chloroprop-2-enyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 8818865
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
CID 9223018
[2-(azocan-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 8642357
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 7991330
[2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 9223062
[2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049982

Frequently Asked Questions

What is the IUPAC name of [2-(azocan-1-yl)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(azocan-1-yl)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium (CID 8819024) is [2-(azocan-1-yl)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(azocan-1-yl)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(azocan-1-yl)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium is CCOc1ccc(NC(=O)C[NH+](C)CC(=O)N2CCCCCCC2)cc1OCC.
What is the InChIKey of [2-(azocan-1-yl)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium?
The InChIKey is TTXTYVNAUBLCKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H35N3O4/c1-4-28-19-12-11-18(15-20(19)29-5-2)23-21(26)16-24(3)17-22(27)25-13-9-7-6-8-10-14-25/h11-12,15H,4-10,13-14,16-17H2,1-3H3,(H,23,26)/p+1.
What are the key properties of [2-(azocan-1-yl)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium?
[2-(azocan-1-yl)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium has a molecular weight of 406.55 g/mol, XLogP of 1.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azocan-1-yl)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8819024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).