methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)amino]benzoate

C25H23N3O3 — CID 90152586

IUPACmethyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)amino]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1ccc2c(c1)n(C)c(=O)n2-c1ccccc1
InChIInChI=1S/C25H23N3O3/c1-27-23-15-18(11-13-22(23)28(25(27)30)19-6-4-3-5-7-19)26-21-12-10-17(16-8-9-16)14-20(21)24(29)31-2/h3-7,10-16,26H,8-9H2,1-2H3
InChIKeyAJPFYTRPBDATRO-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.74
Rot. Bonds5

About methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)amino]benzoate

methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)amino]benzoate (PubChem CID 90152586) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)amino]benzoate
PubChem CID90152586
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Namemethyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)amino]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1ccc2c(c1)n(C)c(=O)n2-c1ccccc1
InChIInChI=1S/C25H23N3O3/c1-27-23-15-18(11-13-22(23)28(25(27)30)19-6-4-3-5-7-19)26-21-12-10-17(16-8-9-16)14-20(21)24(29)31-2/h3-7,10-16,26H,8-9H2,1-2H3
InChIKeyAJPFYTRPBDATRO-UHFFFAOYSA-N
XLogP4.74
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)amino]benzoate?
The IUPAC name of methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)amino]benzoate (CID 90152586) is methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)amino]benzoate.
What is the SMILES notation for methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)amino]benzoate?
The canonical SMILES for methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)amino]benzoate is COC(=O)c1cc(C2CC2)ccc1Nc1ccc2c(c1)n(C)c(=O)n2-c1ccccc1.
What is the InChIKey of methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)amino]benzoate?
The InChIKey is AJPFYTRPBDATRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-27-23-15-18(11-13-22(23)28(25(27)30)19-6-4-3-5-7-19)26-21-12-10-17(16-8-9-16)14-20(21)24(29)31-2/h3-7,10-16,26H,8-9H2,1-2H3.
What are the key properties of methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)amino]benzoate?
methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)amino]benzoate has a molecular weight of 413.48 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)amino]benzoate is sourced from PubChem (CID 90152586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).