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

C23H26N4O2 — CID 57281220

IUPACethyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1nc2ccccc2n1-c1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C23H26N4O2/c1-3-29-23(28)12-11-22-24-20-9-4-5-10-21(20)27(22)19-8-6-7-18(17-19)26-15-13-25(2)14-16-26/h4-12,17H,3,13-16H2,1-2H3
InChIKeyMOIZHDZZYAVZQF-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.35
Rot. Bonds5

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

ethyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate (PubChem CID 57281220) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is ethyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate
PubChem CID57281220
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Nameethyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1nc2ccccc2n1-c1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C23H26N4O2/c1-3-29-23(28)12-11-22-24-20-9-4-5-10-21(20)27(22)19-8-6-7-18(17-19)26-15-13-25(2)14-16-26/h4-12,17H,3,13-16H2,1-2H3
InChIKeyMOIZHDZZYAVZQF-UHFFFAOYSA-N
XLogP3.35
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.35
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 ethyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate (CID 57281220) is ethyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate is CCOC(=O)C=Cc1nc2ccccc2n1-c1cccc(N2CCN(C)CC2)c1.
What is the InChIKey of ethyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate?
The InChIKey is MOIZHDZZYAVZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-3-29-23(28)12-11-22-24-20-9-4-5-10-21(20)27(22)19-8-6-7-18(17-19)26-15-13-25(2)14-16-26/h4-12,17H,3,13-16H2,1-2H3.
What are the key properties of ethyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate?
ethyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate has a molecular weight of 390.49 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazol-2-yl]prop-2-enoate is sourced from PubChem (CID 57281220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).