methyl 2-[4-[2-(benzimidazol-1-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate

C23H25ClN4O3 — CID 46431500

IUPACmethyl 2-[4-[2-(benzimidazol-1-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)C(C)n2cnc3ccccc32)CC1
InChIInChI=1S/C23H25ClN4O3/c1-16(28-15-25-19-5-3-4-6-20(19)28)22(29)27-13-11-26(12-14-27)21(23(30)31-2)17-7-9-18(24)10-8-17/h3-10,15-16,21H,11-14H2,1-2H3
InChIKeyMWGQSGNDSFPCRM-UHFFFAOYSA-N
MW440.93 g/mol
LogP3.31
Rot. Bonds5

About methyl 2-[4-[2-(benzimidazol-1-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate

methyl 2-[4-[2-(benzimidazol-1-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate (PubChem CID 46431500) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is methyl 2-[4-[2-(benzimidazol-1-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(benzimidazol-1-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
PubChem CID46431500
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Namemethyl 2-[4-[2-(benzimidazol-1-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)C(C)n2cnc3ccccc32)CC1
InChIInChI=1S/C23H25ClN4O3/c1-16(28-15-25-19-5-3-4-6-20(19)28)22(29)27-13-11-26(12-14-27)21(23(30)31-2)17-7-9-18(24)10-8-17/h3-10,15-16,21H,11-14H2,1-2H3
InChIKeyMWGQSGNDSFPCRM-UHFFFAOYSA-N
XLogP3.31
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(benzimidazol-1-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate?
The IUPAC name of methyl 2-[4-[2-(benzimidazol-1-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate (CID 46431500) is methyl 2-[4-[2-(benzimidazol-1-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate.
What is the SMILES notation for methyl 2-[4-[2-(benzimidazol-1-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate?
The canonical SMILES for methyl 2-[4-[2-(benzimidazol-1-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate is COC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)C(C)n2cnc3ccccc32)CC1.
What is the InChIKey of methyl 2-[4-[2-(benzimidazol-1-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate?
The InChIKey is MWGQSGNDSFPCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-16(28-15-25-19-5-3-4-6-20(19)28)22(29)27-13-11-26(12-14-27)21(23(30)31-2)17-7-9-18(24)10-8-17/h3-10,15-16,21H,11-14H2,1-2H3.
What are the key properties of methyl 2-[4-[2-(benzimidazol-1-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate?
methyl 2-[4-[2-(benzimidazol-1-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate has a molecular weight of 440.93 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(benzimidazol-1-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate is sourced from PubChem (CID 46431500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).