[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium

C24H34N4O3+2 — CID 8594586

IUPAC[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1cccc(NC(=O)C[NH+](C)CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1
InChIInChI=1S/C24H32N4O3/c1-27(18-24(30)26-21-9-6-10-22(15-21)31-2)17-23(29)25-20-11-13-28(14-12-20)16-19-7-4-3-5-8-19/h3-10,15,20H,11-14,16-18H2,1-2H3,(H,25,29)(H,26,30)/p+2
InChIKeyXXLRBIZKUHBEBR-UHFFFAOYSA-P
MW426.56 g/mol
LogP-0.49
Rot. Bonds9

About [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium

[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium (PubChem CID 8594586) has the molecular formula C24H34N4O3+2 and a molecular weight of 426.56 g/mol. Its IUPAC name is [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
PubChem CID8594586
Molecular FormulaC24H34N4O3+2
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1cccc(NC(=O)C[NH+](C)CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1
InChIInChI=1S/C24H32N4O3/c1-27(18-24(30)26-21-9-6-10-22(15-21)31-2)17-23(29)25-20-11-13-28(14-12-20)16-19-7-4-3-5-8-19/h3-10,15,20H,11-14,16-18H2,1-2H3,(H,25,29)(H,26,30)/p+2
InChIKeyXXLRBIZKUHBEBR-UHFFFAOYSA-P
XLogP-0.49
TPSA76.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8817977
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]azanium
CID 8555404
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 8816554
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 7480755
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium
CID 9198773
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]azanium
CID 8556603
[2-(2-bromoanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9252639
N-cyclopentyl-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6952865
[(2S)-2-hydroxy-2-phenylethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9248212
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2567998
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9003149
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]azanium
CID 8556662

Frequently Asked Questions

What is the IUPAC name of [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium (CID 8594586) is [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium is COc1cccc(NC(=O)C[NH+](C)CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1.
What is the InChIKey of [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium?
The InChIKey is XXLRBIZKUHBEBR-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H32N4O3/c1-27(18-24(30)26-21-9-6-10-22(15-21)31-2)17-23(29)25-20-11-13-28(14-12-20)16-19-7-4-3-5-8-19/h3-10,15,20H,11-14,16-18H2,1-2H3,(H,25,29)(H,26,30)/p+2.
What are the key properties of [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium?
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium has a molecular weight of 426.56 g/mol, XLogP of -0.49, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8594586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).