[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium

C21H34N3O4+ — CID 8818669

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium
SMILESCCOc1ccc(NC(=O)C[NH+](C)CC(=O)N2CCC[C@H](C)C2)cc1OCC
InChIInChI=1S/C21H33N3O4/c1-5-27-18-10-9-17(12-19(18)28-6-2)22-20(25)14-23(4)15-21(26)24-11-7-8-16(3)13-24/h9-10,12,16H,5-8,11,13-15H2,1-4H3,(H,22,25)/p+1/t16-/m0/s1
InChIKeyDOHPNHDEPHUMHM-INIZCTEOSA-O
MW392.52 g/mol
LogP1.20
Rot. Bonds9

About [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium

[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium (PubChem CID 8818669) has the molecular formula C21H34N3O4+ and a molecular weight of 392.52 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium
PubChem CID8818669
Molecular FormulaC21H34N3O4+
Molecular Weight392.52 g/mol
Exact Mass392.25
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium
SMILESCCOc1ccc(NC(=O)C[NH+](C)CC(=O)N2CCC[C@H](C)C2)cc1OCC
InChIInChI=1S/C21H33N3O4/c1-5-27-18-10-9-17(12-19(18)28-6-2)22-20(25)14-23(4)15-21(26)24-11-7-8-16(3)13-24/h9-10,12,16H,5-8,11,13-15H2,1-4H3,(H,22,25)/p+1/t16-/m0/s1
InChIKeyDOHPNHDEPHUMHM-INIZCTEOSA-O
XLogP1.20
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]azanium
CID 8818680
[2-(azocan-1-yl)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 8819024
[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-(tert-butylamino)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 8767414
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
3-(3,4-diethoxyphenyl)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
CID 28633710
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium
CID 8552428
[2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049982
[2-(tert-butylamino)-2-oxoethyl]-methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium
CID 8766762

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium (CID 8818669) is [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium is CCOc1ccc(NC(=O)C[NH+](C)CC(=O)N2CCC[C@H](C)C2)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium?
The InChIKey is DOHPNHDEPHUMHM-INIZCTEOSA-O. The full InChI is InChI=1S/C21H33N3O4/c1-5-27-18-10-9-17(12-19(18)28-6-2)22-20(25)14-23(4)15-21(26)24-11-7-8-16(3)13-24/h9-10,12,16H,5-8,11,13-15H2,1-4H3,(H,22,25)/p+1/t16-/m0/s1.
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium?
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium has a molecular weight of 392.52 g/mol, XLogP of 1.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 8818669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).