ethyl 1-[3-[[(3,4-difluorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylate

C24H21F2N3O2 — CID 12001774

IUPACethyl 1-[3-[[(3,4-difluorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)ncn2-c1cccc(CNCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C24H21F2N3O2/c1-2-31-24(30)18-7-9-23-22(12-18)28-15-29(23)19-5-3-4-16(10-19)13-27-14-17-6-8-20(25)21(26)11-17/h3-12,15,27H,2,13-14H2,1H3
InChIKeyLCXNDXJIJSJUSG-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.77
Rot. Bonds7

About ethyl 1-[3-[[(3,4-difluorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylate

ethyl 1-[3-[[(3,4-difluorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylate (PubChem CID 12001774) has the molecular formula C24H21F2N3O2 and a molecular weight of 421.45 g/mol. Its IUPAC name is ethyl 1-[3-[[(3,4-difluorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[(3,4-difluorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylate
PubChem CID12001774
Molecular FormulaC24H21F2N3O2
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Nameethyl 1-[3-[[(3,4-difluorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)ncn2-c1cccc(CNCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C24H21F2N3O2/c1-2-31-24(30)18-7-9-23-22(12-18)28-15-29(23)19-5-3-4-16(10-19)13-27-14-17-6-8-20(25)21(26)11-17/h3-12,15,27H,2,13-14H2,1H3
InChIKeyLCXNDXJIJSJUSG-UHFFFAOYSA-N
XLogP4.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[(3,4-difluorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-[3-[[(3,4-difluorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylate (CID 12001774) is ethyl 1-[3-[[(3,4-difluorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[(3,4-difluorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-[3-[[(3,4-difluorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)ncn2-c1cccc(CNCc2ccc(F)c(F)c2)c1.
What is the InChIKey of ethyl 1-[3-[[(3,4-difluorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylate?
The InChIKey is LCXNDXJIJSJUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O2/c1-2-31-24(30)18-7-9-23-22(12-18)28-15-29(23)19-5-3-4-16(10-19)13-27-14-17-6-8-20(25)21(26)11-17/h3-12,15,27H,2,13-14H2,1H3.
What are the key properties of ethyl 1-[3-[[(3,4-difluorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylate?
ethyl 1-[3-[[(3,4-difluorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[(3,4-difluorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 12001774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).