tert-butyl N-methyl-N-[[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]methyl]carbamate

C23H28N4O4 — CID 55851449

IUPACtert-butyl N-methyl-N-[[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]methyl]carbamate
SMILESCN(Cc1cccc(NC(=O)Cn2c(=O)n(C)c3ccccc32)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H28N4O4/c1-23(2,3)31-22(30)25(4)14-16-9-8-10-17(13-16)24-20(28)15-27-19-12-7-6-11-18(19)26(5)21(27)29/h6-13H,14-15H2,1-5H3,(H,24,28)
InChIKeyIYLVGYJCCFFCSG-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.35
Rot. Bonds5

About tert-butyl N-methyl-N-[[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]methyl]carbamate

tert-butyl N-methyl-N-[[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]methyl]carbamate (PubChem CID 55851449) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]methyl]carbamate
PubChem CID55851449
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Nametert-butyl N-methyl-N-[[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]methyl]carbamate
SMILESCN(Cc1cccc(NC(=O)Cn2c(=O)n(C)c3ccccc32)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H28N4O4/c1-23(2,3)31-22(30)25(4)14-16-9-8-10-17(13-16)24-20(28)15-27-19-12-7-6-11-18(19)26(5)21(27)29/h6-13H,14-15H2,1-5H3,(H,24,28)
InChIKeyIYLVGYJCCFFCSG-UHFFFAOYSA-N
XLogP3.35
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(methoxymethyl)phenyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 32639195
tert-butyl N-[[3-[(4-benzamidobenzoyl)amino]phenyl]methyl]-N-methylcarbamate
CID 55647395
tert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 60510983
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
tert-butyl N-methyl-N-[[3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methyl]carbamate
CID 55647075
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[3-(hydroxymethyl)phenyl]acetamide
CID 110882347
2-(3-methyl-2-oxobenzimidazol-1-yl)-N-[3-[(R)-methylsulfinyl]phenyl]acetamide
CID 95619904
tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate
CID 55647789
tert-butyl N-methyl-N-[[3-(propan-2-ylamino)phenyl]methyl]carbamate
CID 103892836
tert-butyl N-[[3-[(2,2-dichlorocyclopropanecarbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 78866397
methyl 3-[2-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]ethynyl]benzoate
CID 55531556
tert-butyl N-[[3-[3-(3,4-difluorophenyl)propanoylamino]phenyl]methyl]-N-methylcarbamate
CID 55850433

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]methyl]carbamate (CID 55851449) is tert-butyl N-methyl-N-[[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]methyl]carbamate is CN(Cc1cccc(NC(=O)Cn2c(=O)n(C)c3ccccc32)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]methyl]carbamate?
The InChIKey is IYLVGYJCCFFCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-23(2,3)31-22(30)25(4)14-16-9-8-10-17(13-16)24-20(28)15-27-19-12-7-6-11-18(19)26(5)21(27)29/h6-13H,14-15H2,1-5H3,(H,24,28).
What are the key properties of tert-butyl N-methyl-N-[[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]methyl]carbamate?
tert-butyl N-methyl-N-[[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]methyl]carbamate has a molecular weight of 424.50 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 55851449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).