methyl 4-[(1,2-dimethylbenzimidazol-5-yl)carbamoylamino]benzoate

C18H18N4O3 — CID 893997

IUPACmethyl 4-[(1,2-dimethylbenzimidazol-5-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1
InChIInChI=1S/C18H18N4O3/c1-11-19-15-10-14(8-9-16(15)22(11)2)21-18(24)20-13-6-4-12(5-7-13)17(23)25-3/h4-10H,1-3H3,(H2,20,21,24)
InChIKeyHCLVAXCQYIDKIM-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.31
Rot. Bonds3

About methyl 4-[(1,2-dimethylbenzimidazol-5-yl)carbamoylamino]benzoate

methyl 4-[(1,2-dimethylbenzimidazol-5-yl)carbamoylamino]benzoate (PubChem CID 893997) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is methyl 4-[(1,2-dimethylbenzimidazol-5-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1,2-dimethylbenzimidazol-5-yl)carbamoylamino]benzoate
PubChem CID893997
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Namemethyl 4-[(1,2-dimethylbenzimidazol-5-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1
InChIInChI=1S/C18H18N4O3/c1-11-19-15-10-14(8-9-16(15)22(11)2)21-18(24)20-13-6-4-12(5-7-13)17(23)25-3/h4-10H,1-3H3,(H2,20,21,24)
InChIKeyHCLVAXCQYIDKIM-UHFFFAOYSA-N
XLogP3.31
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,2-dimethylbenzimidazol-5-yl)carbamoylamino]benzoate?
The IUPAC name of methyl 4-[(1,2-dimethylbenzimidazol-5-yl)carbamoylamino]benzoate (CID 893997) is methyl 4-[(1,2-dimethylbenzimidazol-5-yl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[(1,2-dimethylbenzimidazol-5-yl)carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[(1,2-dimethylbenzimidazol-5-yl)carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1.
What is the InChIKey of methyl 4-[(1,2-dimethylbenzimidazol-5-yl)carbamoylamino]benzoate?
The InChIKey is HCLVAXCQYIDKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-11-19-15-10-14(8-9-16(15)22(11)2)21-18(24)20-13-6-4-12(5-7-13)17(23)25-3/h4-10H,1-3H3,(H2,20,21,24).
What are the key properties of methyl 4-[(1,2-dimethylbenzimidazol-5-yl)carbamoylamino]benzoate?
methyl 4-[(1,2-dimethylbenzimidazol-5-yl)carbamoylamino]benzoate has a molecular weight of 338.37 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,2-dimethylbenzimidazol-5-yl)carbamoylamino]benzoate is sourced from PubChem (CID 893997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).