2-hydroxyethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate

C21H24N4O3 — CID 22330133

IUPAC2-hydroxyethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate
SMILESCN1CCN(c2cccc(-n3cnc4cc(C(=O)OCCO)ccc43)c2)CC1
InChIInChI=1S/C21H24N4O3/c1-23-7-9-24(10-8-23)17-3-2-4-18(14-17)25-15-22-19-13-16(5-6-20(19)25)21(27)28-12-11-26/h2-6,13-15,26H,7-12H2,1H3
InChIKeyLEJVFMZLPOVVKR-UHFFFAOYSA-N
MW380.45 g/mol
LogP1.93
Rot. Bonds5

About 2-hydroxyethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate

2-hydroxyethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate (PubChem CID 22330133) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-hydroxyethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate
PubChem CID22330133
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name2-hydroxyethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate
SMILESCN1CCN(c2cccc(-n3cnc4cc(C(=O)OCCO)ccc43)c2)CC1
InChIInChI=1S/C21H24N4O3/c1-23-7-9-24(10-8-23)17-3-2-4-18(14-17)25-15-22-19-13-16(5-6-20(19)25)21(27)28-12-11-26/h2-6,13-15,26H,7-12H2,1H3
InChIKeyLEJVFMZLPOVVKR-UHFFFAOYSA-N
XLogP1.93
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-hydroxyethyl 1-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
CID 22330201
2-methoxyethyl 1-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
CID 10183371
2-(dimethylamino)ethyl 1-[3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
CID 22741926
2-methoxyethyl 1-[3-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]phenyl]benzimidazole-5-carboxylate
CID 10185746
2-methoxyethyl 1-[3-(4-ethyl-3,5-dimethylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate
CID 22330098
ethyl 1-phenylbenzimidazole-5-carboxylate
CID 175878732
butyl 4-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]piperazine-1-carboxylate
CID 67483581
1-(3-bromophenyl)benzimidazole-5-carboxylic acid;ethane
CID 143546276
ethyl 1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazole-5-carboxylate
CID 67484191
5-(2-propoxypropan-2-yl)-1-(3-pyrrolidin-1-ylphenyl)benzimidazole
CID 11439904
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(1-phenylbenzimidazol-5-yl)methanone
CID 121080190
(2-oxo-2-pyrrolidin-1-ylethyl) 1-methylbenzimidazole-5-carboxylate
CID 75388003

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate?
The IUPAC name of 2-hydroxyethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate (CID 22330133) is 2-hydroxyethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate?
The canonical SMILES for 2-hydroxyethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate is CN1CCN(c2cccc(-n3cnc4cc(C(=O)OCCO)ccc43)c2)CC1.
What is the InChIKey of 2-hydroxyethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate?
The InChIKey is LEJVFMZLPOVVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-23-7-9-24(10-8-23)17-3-2-4-18(14-17)25-15-22-19-13-16(5-6-20(19)25)21(27)28-12-11-26/h2-6,13-15,26H,7-12H2,1H3.
What are the key properties of 2-hydroxyethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate?
2-hydroxyethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 22330133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).