methyl 2-ethyl-3-[[3-(nitrosocarbamoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate

C25H22N4O4 — CID 139619620

IUPACmethyl 2-ethyl-3-[[3-(nitrosocarbamoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate
SMILESCCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2)c(C(=O)NN=O)c1
InChIInChI=1S/C25H22N4O4/c1-3-22-26-21-11-7-10-19(25(31)33-2)23(21)29(22)15-16-12-13-18(17-8-5-4-6-9-17)20(14-16)24(30)27-28-32/h4-14H,3,15H2,1-2H3,(H,27,30,32)
InChIKeyYYTWMDWPMVEYEB-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.51
Rot. Bonds7

About methyl 2-ethyl-3-[[3-(nitrosocarbamoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate

methyl 2-ethyl-3-[[3-(nitrosocarbamoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 139619620) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is methyl 2-ethyl-3-[[3-(nitrosocarbamoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-3-[[3-(nitrosocarbamoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate
PubChem CID139619620
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Namemethyl 2-ethyl-3-[[3-(nitrosocarbamoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate
SMILESCCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2)c(C(=O)NN=O)c1
InChIInChI=1S/C25H22N4O4/c1-3-22-26-21-11-7-10-19(25(31)33-2)23(21)29(22)15-16-12-13-18(17-8-5-4-6-9-17)20(14-16)24(30)27-28-32/h4-14H,3,15H2,1-2H3,(H,27,30,32)
InChIKeyYYTWMDWPMVEYEB-UHFFFAOYSA-N
XLogP4.51
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 135742044
methyl 2-(2-methoxyethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654728
ethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 143894659
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54450185
methyl 3-(2,2-dimethoxyethyl)-2-ethylbenzimidazole-4-carboxylate
CID 89077541
ethyl 2-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654719
methyl 2-(methoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654724
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
5-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-N-methylsulfonyl-2-phenylbenzamide
CID 19433298
ethyl 3-[(3-cyano-4-phenylphenyl)methyl]-2-methylbenzimidazole-4-carboxylate
CID 19792126
methyl 2-(2-methylsulfanylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654729

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-3-[[3-(nitrosocarbamoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-ethyl-3-[[3-(nitrosocarbamoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate (CID 139619620) is methyl 2-ethyl-3-[[3-(nitrosocarbamoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-ethyl-3-[[3-(nitrosocarbamoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-ethyl-3-[[3-(nitrosocarbamoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate is CCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2)c(C(=O)NN=O)c1.
What is the InChIKey of methyl 2-ethyl-3-[[3-(nitrosocarbamoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is YYTWMDWPMVEYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-3-22-26-21-11-7-10-19(25(31)33-2)23(21)29(22)15-16-12-13-18(17-8-5-4-6-9-17)20(14-16)24(30)27-28-32/h4-14H,3,15H2,1-2H3,(H,27,30,32).
What are the key properties of methyl 2-ethyl-3-[[3-(nitrosocarbamoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate?
methyl 2-ethyl-3-[[3-(nitrosocarbamoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 442.48 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-3-[[3-(nitrosocarbamoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 139619620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).