but-2-enedioic acid;2-[[2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methoxy]ethanol

C20H28N4O6 — CID 159801214

IUPACbut-2-enedioic acid;2-[[2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methoxy]ethanol
SMILESCN1CCC(Nc2nc3ccccc3n2COCCO)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H24N4O2.C4H4O4/c1-19-8-6-13(7-9-19)17-16-18-14-4-2-3-5-15(14)20(16)12-22-11-10-21;5-3(6)1-2-4(7)8/h2-5,13,21H,6-12H2,1H3,(H,17,18);1-2H,(H,5,6)(H,7,8)
InChIKeyNJUSOPBWXLORCR-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.22
Rot. Bonds8

About but-2-enedioic acid;2-[[2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methoxy]ethanol

but-2-enedioic acid;2-[[2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methoxy]ethanol (PubChem CID 159801214) has the molecular formula C20H28N4O6 and a molecular weight of 420.47 g/mol. Its IUPAC name is but-2-enedioic acid;2-[[2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methoxy]ethanol.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[[2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methoxy]ethanol
PubChem CID159801214
Molecular FormulaC20H28N4O6
Molecular Weight420.47 g/mol
Exact Mass420.20
IUPAC Namebut-2-enedioic acid;2-[[2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methoxy]ethanol
SMILESCN1CCC(Nc2nc3ccccc3n2COCCO)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H24N4O2.C4H4O4/c1-19-8-6-13(7-9-19)17-16-18-14-4-2-3-5-15(14)20(16)12-22-11-10-21;5-3(6)1-2-4(7)8/h2-5,13,21H,6-12H2,1H3,(H,17,18);1-2H,(H,5,6)(H,7,8)
InChIKeyNJUSOPBWXLORCR-UHFFFAOYSA-N
XLogP1.22
TPSA137.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]furan-3-carboxylic acid
CID 67885256
2-[2-(cyclobutylamino)benzimidazol-1-yl]ethanol
CID 115144104
1-(2-ethoxyethyl)-N-[1-(2-ethoxyethyl)piperidin-4-yl]benzimidazol-2-amine
CID 15718965
(E)-but-2-enedioic acid;2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl quinoline-2-carboxylate
CID 161121787
1-[(4-chlorophenyl)methyl]-N-(1-methylazepan-4-yl)benzimidazol-2-amine
CID 15037387
2-[2-(cyclohexylamino)benzimidazol-1-yl]acetic acid
CID 43831374
[3-ethyl-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-5-yl]methanol
CID 143063195
bis(2-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]azepan-1-yl]ethanol);oxalic acid
CID 67895703
(E)-but-2-enedioic acid;3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]quinoline-2-carboxylic acid
CID 67908825
bis((Z)-but-2-enedioic acid);1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole
CID 46878555
4-[(1-phenylbenzimidazol-2-yl)amino]piperidine-1-carboxylic acid
CID 151956414
bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-propoxyethyl)benzimidazole
CID 6448431

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-[[2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methoxy]ethanol?
The IUPAC name of but-2-enedioic acid;2-[[2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methoxy]ethanol (CID 159801214) is but-2-enedioic acid;2-[[2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methoxy]ethanol.
What is the SMILES notation for but-2-enedioic acid;2-[[2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methoxy]ethanol?
The canonical SMILES for but-2-enedioic acid;2-[[2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methoxy]ethanol is CN1CCC(Nc2nc3ccccc3n2COCCO)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-[[2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methoxy]ethanol?
The InChIKey is NJUSOPBWXLORCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.C4H4O4/c1-19-8-6-13(7-9-19)17-16-18-14-4-2-3-5-15(14)20(16)12-22-11-10-21;5-3(6)1-2-4(7)8/h2-5,13,21H,6-12H2,1H3,(H,17,18);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-[[2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methoxy]ethanol?
but-2-enedioic acid;2-[[2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methoxy]ethanol has a molecular weight of 420.47 g/mol, XLogP of 1.22, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-[[2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methoxy]ethanol is sourced from PubChem (CID 159801214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).