ethyl 4-[(1-methylbenzimidazol-2-yl)methylamino]benzoate

C18H19N3O2 — CID 873068

IUPACethyl 4-[(1-methylbenzimidazol-2-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2nc3ccccc3n2C)cc1
InChIInChI=1S/C18H19N3O2/c1-3-23-18(22)13-8-10-14(11-9-13)19-12-17-20-15-6-4-5-7-16(15)21(17)2/h4-11,19H,3,12H2,1-2H3
InChIKeyNOSGJRCODXUOAO-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.36
Rot. Bonds5

About ethyl 4-[(1-methylbenzimidazol-2-yl)methylamino]benzoate

ethyl 4-[(1-methylbenzimidazol-2-yl)methylamino]benzoate (PubChem CID 873068) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is ethyl 4-[(1-methylbenzimidazol-2-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-methylbenzimidazol-2-yl)methylamino]benzoate
PubChem CID873068
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Nameethyl 4-[(1-methylbenzimidazol-2-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2nc3ccccc3n2C)cc1
InChIInChI=1S/C18H19N3O2/c1-3-23-18(22)13-8-10-14(11-9-13)19-12-17-20-15-6-4-5-7-16(15)21(17)2/h4-11,19H,3,12H2,1-2H3
InChIKeyNOSGJRCODXUOAO-UHFFFAOYSA-N
XLogP3.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-methylbenzimidazol-2-yl)methylamino]benzoate?
The IUPAC name of ethyl 4-[(1-methylbenzimidazol-2-yl)methylamino]benzoate (CID 873068) is ethyl 4-[(1-methylbenzimidazol-2-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 4-[(1-methylbenzimidazol-2-yl)methylamino]benzoate?
The canonical SMILES for ethyl 4-[(1-methylbenzimidazol-2-yl)methylamino]benzoate is CCOC(=O)c1ccc(NCc2nc3ccccc3n2C)cc1.
What is the InChIKey of ethyl 4-[(1-methylbenzimidazol-2-yl)methylamino]benzoate?
The InChIKey is NOSGJRCODXUOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-3-23-18(22)13-8-10-14(11-9-13)19-12-17-20-15-6-4-5-7-16(15)21(17)2/h4-11,19H,3,12H2,1-2H3.
What are the key properties of ethyl 4-[(1-methylbenzimidazol-2-yl)methylamino]benzoate?
ethyl 4-[(1-methylbenzimidazol-2-yl)methylamino]benzoate has a molecular weight of 309.37 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-methylbenzimidazol-2-yl)methylamino]benzoate is sourced from PubChem (CID 873068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).