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

C21H17N3O2 — CID 141343666

IUPACmethyl 3-[(1-phenylbenzimidazol-2-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc3ccccc3n2-c2ccccc2)c1
InChIInChI=1S/C21H17N3O2/c1-26-20(25)15-8-7-9-16(14-15)22-21-23-18-12-5-6-13-19(18)24(21)17-10-3-2-4-11-17/h2-14H,1H3,(H,22,23)
InChIKeyVAGBZDNPPBTPAG-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.56
Rot. Bonds4

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

methyl 3-[(1-phenylbenzimidazol-2-yl)amino]benzoate (PubChem CID 141343666) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is methyl 3-[(1-phenylbenzimidazol-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1-phenylbenzimidazol-2-yl)amino]benzoate
PubChem CID141343666
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Namemethyl 3-[(1-phenylbenzimidazol-2-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc3ccccc3n2-c2ccccc2)c1
InChIInChI=1S/C21H17N3O2/c1-26-20(25)15-8-7-9-16(14-15)22-21-23-18-12-5-6-13-19(18)24(21)17-10-3-2-4-11-17/h2-14H,1H3,(H,22,23)
InChIKeyVAGBZDNPPBTPAG-UHFFFAOYSA-N
XLogP4.56
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]benzoic acid
CID 23535788
N-hydroxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzamide
CID 134459830
3-[[4-[2-[(4-methoxyphenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]benzoic acid
CID 23535805
2-[4-(3-methoxycarbonylanilino)quinolin-2-yl]acetic acid
CID 110435490
methyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate
CID 71689070
methyl 9-phenylcarbazole-3-carboxylate
CID 164892004
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
2-bromo-1-(2-methoxyethyl)benzimidazole;N-hydroxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]benzamide;methyl 3-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzoate
CID 157127485
methyl 3-[(2-anilino-2-oxoacetyl)amino]benzoate
CID 108986708
methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878840
ethyl 4-(3-methoxycarbonylanilino)quinazoline-2-carboxylate
CID 1192533
methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate
CID 71690613

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-phenylbenzimidazol-2-yl)amino]benzoate?
The IUPAC name of methyl 3-[(1-phenylbenzimidazol-2-yl)amino]benzoate (CID 141343666) is methyl 3-[(1-phenylbenzimidazol-2-yl)amino]benzoate.
What is the SMILES notation for methyl 3-[(1-phenylbenzimidazol-2-yl)amino]benzoate?
The canonical SMILES for methyl 3-[(1-phenylbenzimidazol-2-yl)amino]benzoate is COC(=O)c1cccc(Nc2nc3ccccc3n2-c2ccccc2)c1.
What is the InChIKey of methyl 3-[(1-phenylbenzimidazol-2-yl)amino]benzoate?
The InChIKey is VAGBZDNPPBTPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-26-20(25)15-8-7-9-16(14-15)22-21-23-18-12-5-6-13-19(18)24(21)17-10-3-2-4-11-17/h2-14H,1H3,(H,22,23).
What are the key properties of methyl 3-[(1-phenylbenzimidazol-2-yl)amino]benzoate?
methyl 3-[(1-phenylbenzimidazol-2-yl)amino]benzoate has a molecular weight of 343.39 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-phenylbenzimidazol-2-yl)amino]benzoate is sourced from PubChem (CID 141343666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).