2-(aminomethyl)-1-ethyl-3-[[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]methyl]benzimidazol-1-ium-5-olate

C21H32N4O4 — CID 140663865

IUPAC2-(aminomethyl)-1-ethyl-3-[[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]methyl]benzimidazol-1-ium-5-olate
SMILESCC[n+]1c(CN)n(CC2CCN(C(=O)COCCOC)CC2)c2cc([O-])ccc21
InChIInChI=1S/C21H32N4O4/c1-3-24-18-5-4-17(26)12-19(18)25(20(24)13-22)14-16-6-8-23(9-7-16)21(27)15-29-11-10-28-2/h4-5,12,16H,3,6-11,13-15,22H2,1-2H3
InChIKeyQPAMBWOYVXTPJH-UHFFFAOYSA-N
MW404.51 g/mol
LogP0.38
Rot. Bonds9

About 2-(aminomethyl)-1-ethyl-3-[[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]methyl]benzimidazol-1-ium-5-olate

2-(aminomethyl)-1-ethyl-3-[[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]methyl]benzimidazol-1-ium-5-olate (PubChem CID 140663865) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-(aminomethyl)-1-ethyl-3-[[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]methyl]benzimidazol-1-ium-5-olate.

Molecular Properties

Compound Name2-(aminomethyl)-1-ethyl-3-[[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]methyl]benzimidazol-1-ium-5-olate
PubChem CID140663865
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Name2-(aminomethyl)-1-ethyl-3-[[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]methyl]benzimidazol-1-ium-5-olate
SMILESCC[n+]1c(CN)n(CC2CCN(C(=O)COCCOC)CC2)c2cc([O-])ccc21
InChIInChI=1S/C21H32N4O4/c1-3-24-18-5-4-17(26)12-19(18)25(20(24)13-22)14-16-6-8-23(9-7-16)21(27)15-29-11-10-28-2/h4-5,12,16H,3,6-11,13-15,22H2,1-2H3
InChIKeyQPAMBWOYVXTPJH-UHFFFAOYSA-N
XLogP0.38
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(aminomethyl)piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 103805372
1-(4-ethoxypiperidin-1-yl)-2-(2-methoxyethoxy)ethanone
CID 113226406
4-ethyl-N-[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]benzenesulfonamide
CID 108566980
1-(4-benzylpiperidin-1-yl)-2-[2-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]ethanone
CID 21053636
1-[2-[3-(2-methoxyethoxy)propoxy]acetyl]piperidine-4-carboxylic acid
CID 103400775
4-ethoxy-N-[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]benzamide
CID 108551932
2-propoxy-1-(4-pyridin-4-ylazepan-1-yl)ethanone
CID 136560407
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-propoxyethanone;hydrochloride
CID 119484604
2-(2-methoxyethoxy)-1-[4-(2-methoxyphenoxy)piperidin-1-yl]ethanone
CID 70748201
2-ethoxy-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60958052
2-(2-aminoethoxy)-1-[4-(diethylaminomethyl)piperidin-1-yl]ethanone
CID 79473510
N-[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]-4-methylbenzamide
CID 108549152

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-ethyl-3-[[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]methyl]benzimidazol-1-ium-5-olate?
The IUPAC name of 2-(aminomethyl)-1-ethyl-3-[[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]methyl]benzimidazol-1-ium-5-olate (CID 140663865) is 2-(aminomethyl)-1-ethyl-3-[[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]methyl]benzimidazol-1-ium-5-olate.
What is the SMILES notation for 2-(aminomethyl)-1-ethyl-3-[[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]methyl]benzimidazol-1-ium-5-olate?
The canonical SMILES for 2-(aminomethyl)-1-ethyl-3-[[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]methyl]benzimidazol-1-ium-5-olate is CC[n+]1c(CN)n(CC2CCN(C(=O)COCCOC)CC2)c2cc([O-])ccc21.
What is the InChIKey of 2-(aminomethyl)-1-ethyl-3-[[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]methyl]benzimidazol-1-ium-5-olate?
The InChIKey is QPAMBWOYVXTPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-3-24-18-5-4-17(26)12-19(18)25(20(24)13-22)14-16-6-8-23(9-7-16)21(27)15-29-11-10-28-2/h4-5,12,16H,3,6-11,13-15,22H2,1-2H3.
What are the key properties of 2-(aminomethyl)-1-ethyl-3-[[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]methyl]benzimidazol-1-ium-5-olate?
2-(aminomethyl)-1-ethyl-3-[[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]methyl]benzimidazol-1-ium-5-olate has a molecular weight of 404.51 g/mol, XLogP of 0.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-ethyl-3-[[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]methyl]benzimidazol-1-ium-5-olate is sourced from PubChem (CID 140663865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).