(E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole;hydrate

C20H30N4O6 — CID 23310590

IUPAC(E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole;hydrate
SMILESCCOCCn1c(CN2CCNCC2)nc2ccccc21.O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H24N4O.C4H4O4.H2O/c1-2-21-12-11-20-15-6-4-3-5-14(15)18-16(20)13-19-9-7-17-8-10-19;5-3(6)1-2-4(7)8;/h3-6,17H,2,7-13H2,1H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;
InChIKeyIVOYADIFGVNQIE-JITBQSAISA-N
MW422.48 g/mol
LogP0.37
Rot. Bonds8

About (E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole;hydrate

(E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole;hydrate (PubChem CID 23310590) has the molecular formula C20H30N4O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole;hydrate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole;hydrate
PubChem CID23310590
Molecular FormulaC20H30N4O6
Molecular Weight422.48 g/mol
Exact Mass422.22
IUPAC Name(E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole;hydrate
SMILESCCOCCn1c(CN2CCNCC2)nc2ccccc21.O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H24N4O.C4H4O4.H2O/c1-2-21-12-11-20-15-6-4-3-5-14(15)18-16(20)13-19-9-7-17-8-10-19;5-3(6)1-2-4(7)8;/h3-6,17H,2,7-13H2,1H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;
InChIKeyIVOYADIFGVNQIE-JITBQSAISA-N
XLogP0.37
TPSA148.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 50.37
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole;hydrate?
The IUPAC name of (E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole;hydrate (CID 23310590) is (E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole;hydrate.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole;hydrate?
The canonical SMILES for (E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole;hydrate is CCOCCn1c(CN2CCNCC2)nc2ccccc21.O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole;hydrate?
The InChIKey is IVOYADIFGVNQIE-JITBQSAISA-N. The full InChI is InChI=1S/C16H24N4O.C4H4O4.H2O/c1-2-21-12-11-20-15-6-4-3-5-14(15)18-16(20)13-19-9-7-17-8-10-19;5-3(6)1-2-4(7)8;/h3-6,17H,2,7-13H2,1H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;.
What are the key properties of (E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole;hydrate?
(E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole;hydrate has a molecular weight of 422.48 g/mol, XLogP of 0.37, 8 rotatable bonds, 3 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-(piperazin-1-ylmethyl)benzimidazole;hydrate is sourced from PubChem (CID 23310590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).