ethyl 4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate

C30H26N4O3 — CID 44525441

IUPACethyl 4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc(-c3cccc(-c4nc5c(C)cccc5[nH]4)c3)cc2)cc1
InChIInChI=1S/C30H26N4O3/c1-3-37-29(35)21-12-16-25(17-13-21)32-30(36)31-24-14-10-20(11-15-24)22-7-5-8-23(18-22)28-33-26-9-4-6-19(2)27(26)34-28/h4-18H,3H2,1-2H3,(H,33,34)(H2,31,32,36)
InChIKeyIKTXOCOWGNWAPE-UHFFFAOYSA-N
MW490.56 g/mol
LogP7.03
Rot. Bonds6

About ethyl 4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate

ethyl 4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate (PubChem CID 44525441) has the molecular formula C30H26N4O3 and a molecular weight of 490.56 g/mol. Its IUPAC name is ethyl 4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate
PubChem CID44525441
Molecular FormulaC30H26N4O3
Molecular Weight490.56 g/mol
Exact Mass490.20
IUPAC Nameethyl 4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc(-c3cccc(-c4nc5c(C)cccc5[nH]4)c3)cc2)cc1
InChIInChI=1S/C30H26N4O3/c1-3-37-29(35)21-12-16-25(17-13-21)32-30(36)31-24-14-10-20(11-15-24)22-7-5-8-23(18-22)28-33-26-9-4-6-19(2)27(26)34-28/h4-18H,3H2,1-2H3,(H,33,34)(H2,31,32,36)
InChIKeyIKTXOCOWGNWAPE-UHFFFAOYSA-N
XLogP7.03
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate (CID 44525441) is ethyl 4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2ccc(-c3cccc(-c4nc5c(C)cccc5[nH]4)c3)cc2)cc1.
What is the InChIKey of ethyl 4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate?
The InChIKey is IKTXOCOWGNWAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3/c1-3-37-29(35)21-12-16-25(17-13-21)32-30(36)31-24-14-10-20(11-15-24)22-7-5-8-23(18-22)28-33-26-9-4-6-19(2)27(26)34-28/h4-18H,3H2,1-2H3,(H,33,34)(H2,31,32,36).
What are the key properties of ethyl 4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate?
ethyl 4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate has a molecular weight of 490.56 g/mol, XLogP of 7.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 44525441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).