2-hydroxyethyl 1-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate

C22H25N5O4 — CID 22330201

IUPAC2-hydroxyethyl 1-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
SMILESNC(=O)CN1CCN(c2cccc(-n3cnc4cc(C(=O)OCCO)ccc43)c2)CC1
InChIInChI=1S/C22H25N5O4/c23-21(29)14-25-6-8-26(9-7-25)17-2-1-3-18(13-17)27-15-24-19-12-16(4-5-20(19)27)22(30)31-11-10-28/h1-5,12-13,15,28H,6-11,14H2,(H2,23,29)
InChIKeyJRWJGKXJMGGBIA-UHFFFAOYSA-N
MW423.47 g/mol
LogP0.78
Rot. Bonds7

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

2-hydroxyethyl 1-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate (PubChem CID 22330201) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-hydroxyethyl 1-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 1-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
PubChem CID22330201
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name2-hydroxyethyl 1-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
SMILESNC(=O)CN1CCN(c2cccc(-n3cnc4cc(C(=O)OCCO)ccc43)c2)CC1
InChIInChI=1S/C22H25N5O4/c23-21(29)14-25-6-8-26(9-7-25)17-2-1-3-18(13-17)27-15-24-19-12-16(4-5-20(19)27)22(30)31-11-10-28/h1-5,12-13,15,28H,6-11,14H2,(H2,23,29)
InChIKeyJRWJGKXJMGGBIA-UHFFFAOYSA-N
XLogP0.78
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 1-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate?
The IUPAC name of 2-hydroxyethyl 1-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate (CID 22330201) is 2-hydroxyethyl 1-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 1-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate?
The canonical SMILES for 2-hydroxyethyl 1-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate is NC(=O)CN1CCN(c2cccc(-n3cnc4cc(C(=O)OCCO)ccc43)c2)CC1.
What is the InChIKey of 2-hydroxyethyl 1-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate?
The InChIKey is JRWJGKXJMGGBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c23-21(29)14-25-6-8-26(9-7-25)17-2-1-3-18(13-17)27-15-24-19-12-16(4-5-20(19)27)22(30)31-11-10-28/h1-5,12-13,15,28H,6-11,14H2,(H2,23,29).
What are the key properties of 2-hydroxyethyl 1-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate?
2-hydroxyethyl 1-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 1-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 22330201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).