(E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-[4-(trideuterio(113C)methyl)-1,4-diazepan-1-yl]benzimidazole

C21H30N4O5 — CID 163321870

IUPAC(E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-[4-(trideuterio(113C)methyl)-1,4-diazepan-1-yl]benzimidazole
SMILESO=C(O)/C=C/C(=O)O.[2H][13C]([2H])([2H])N1CCCN(c2nc3ccccc3n2CCOCC)CC1
InChIInChI=1S/C17H26N4O.C4H4O4/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20;5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/i2+1D3;
InChIKeyFGFODSDYSQTNOS-KEYIANAESA-N
MW422.50 g/mol
LogP1.93
Rot. Bonds8

About (E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-[4-(trideuterio(113C)methyl)-1,4-diazepan-1-yl]benzimidazole

(E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-[4-(trideuterio(113C)methyl)-1,4-diazepan-1-yl]benzimidazole (PubChem CID 163321870) has the molecular formula C21H30N4O5 and a molecular weight of 422.50 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-[4-(trideuterio(113C)methyl)-1,4-diazepan-1-yl]benzimidazole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-[4-(trideuterio(113C)methyl)-1,4-diazepan-1-yl]benzimidazole
PubChem CID163321870
Molecular FormulaC21H30N4O5
Molecular Weight422.50 g/mol
Exact Mass422.24
IUPAC Name(E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-[4-(trideuterio(113C)methyl)-1,4-diazepan-1-yl]benzimidazole
SMILESO=C(O)/C=C/C(=O)O.[2H][13C]([2H])([2H])N1CCCN(c2nc3ccccc3n2CCOCC)CC1
InChIInChI=1S/C17H26N4O.C4H4O4/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20;5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/i2+1D3;
InChIKeyFGFODSDYSQTNOS-KEYIANAESA-N
XLogP1.93
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

bis((Z)-but-2-enedioic acid);1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole
CID 46878555
bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-propoxyethyl)benzimidazole
CID 6448431
1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole
CID 3219
8-[1-(2-ethoxyethyl)benzimidazol-2-yl]-8-aza-5-azoniaspiro[4.6]undecane
CID 10812202
1-(2-ethoxyethyl)-2-[4-(4-pyrazol-1-ylbutyl)-1,4-diazepan-1-yl]benzimidazole
CID 10476696
2,3,6-trimethyl-4-[2-[2-(4-methyl-1,4-diazepan-1-yl)benzimidazol-1-yl]ethoxy]phenol
CID 10549441
(3S)-1-[1-(2-ethoxyethyl)benzimidazol-2-yl]-N,N-dimethylpyrrolidin-3-amine
CID 46889258
2-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethoxy]acetic acid
CID 131718829
(S)-[1-(2-ethoxyethyl)benzimidazol-2-yl]-phenylmethanol
CID 6998450
[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 22096338
bis(4-fluorophenyl)-(1-methylpiperidin-4-yl)methanol;1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole;1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-2-(5-methyl-1,5-diazocan-1-yl)benzimidazole;1-[(4-fluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)benzimidazol-2-amine;(1-methylpiperidin-4-yl)-diphenylmethanol
CID 158137190
bis((E)-but-2-enedioic acid);3-(2-ethoxyethyl)-2-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridine
CID 67923199

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-[4-(trideuterio(113C)methyl)-1,4-diazepan-1-yl]benzimidazole?
The IUPAC name of (E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-[4-(trideuterio(113C)methyl)-1,4-diazepan-1-yl]benzimidazole (CID 163321870) is (E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-[4-(trideuterio(113C)methyl)-1,4-diazepan-1-yl]benzimidazole.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-[4-(trideuterio(113C)methyl)-1,4-diazepan-1-yl]benzimidazole?
The canonical SMILES for (E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-[4-(trideuterio(113C)methyl)-1,4-diazepan-1-yl]benzimidazole is O=C(O)/C=C/C(=O)O.[2H][13C]([2H])([2H])N1CCCN(c2nc3ccccc3n2CCOCC)CC1.
What is the InChIKey of (E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-[4-(trideuterio(113C)methyl)-1,4-diazepan-1-yl]benzimidazole?
The InChIKey is FGFODSDYSQTNOS-KEYIANAESA-N. The full InChI is InChI=1S/C17H26N4O.C4H4O4/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20;5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/i2+1D3;.
What are the key properties of (E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-[4-(trideuterio(113C)methyl)-1,4-diazepan-1-yl]benzimidazole?
(E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-[4-(trideuterio(113C)methyl)-1,4-diazepan-1-yl]benzimidazole has a molecular weight of 422.50 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-[4-(trideuterio(113C)methyl)-1,4-diazepan-1-yl]benzimidazole is sourced from PubChem (CID 163321870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).