methyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate

C22H24N4O2 — CID 57104905

IUPACmethyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1nc2ccccc2n1-c1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C22H24N4O2/c1-24-12-14-25(15-13-24)17-6-5-7-18(16-17)26-20-9-4-3-8-19(20)23-21(26)10-11-22(27)28-2/h3-11,16H,12-15H2,1-2H3
InChIKeyKFPNLOCUIXJLLW-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.96
Rot. Bonds4

About methyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate

methyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate (PubChem CID 57104905) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate
PubChem CID57104905
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Namemethyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1nc2ccccc2n1-c1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C22H24N4O2/c1-24-12-14-25(15-13-24)17-6-5-7-18(16-17)26-20-9-4-3-8-19(20)23-21(26)10-11-22(27)28-2/h3-11,16H,12-15H2,1-2H3
InChIKeyKFPNLOCUIXJLLW-UHFFFAOYSA-N
XLogP2.96
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate?
The IUPAC name of methyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate (CID 57104905) is methyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate is COC(=O)C=Cc1nc2ccccc2n1-c1cccc(N2CCN(C)CC2)c1.
What is the InChIKey of methyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate?
The InChIKey is KFPNLOCUIXJLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-24-12-14-25(15-13-24)17-6-5-7-18(16-17)26-20-9-4-3-8-19(20)23-21(26)10-11-22(27)28-2/h3-11,16H,12-15H2,1-2H3.
What are the key properties of methyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate?
methyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate has a molecular weight of 376.46 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate is sourced from PubChem (CID 57104905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).