tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate

C25H33N3O4 — CID 55647789

IUPACtert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(NC(=O)c2cccc(NC(=O)C(C)(C)C)c2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H33N3O4/c1-24(2,3)22(30)27-20-13-9-11-18(15-20)21(29)26-19-12-8-10-17(14-19)16-28(7)23(31)32-25(4,5)6/h8-15H,16H2,1-7H3,(H,26,29)(H,27,30)
InChIKeyOTBDFTVCQIYRDZ-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.29
Rot. Bonds5

About tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate (PubChem CID 55647789) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate
PubChem CID55647789
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Nametert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(NC(=O)c2cccc(NC(=O)C(C)(C)C)c2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H33N3O4/c1-24(2,3)22(30)27-20-13-9-11-18(15-20)21(29)26-19-12-8-10-17(14-19)16-28(7)23(31)32-25(4,5)6/h8-15H,16H2,1-7H3,(H,26,29)(H,27,30)
InChIKeyOTBDFTVCQIYRDZ-UHFFFAOYSA-N
XLogP5.29
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[3-[(4-benzamidobenzoyl)amino]phenyl]methyl]-N-methylcarbamate
CID 55647395
tert-butyl N-[[3-[[3-(diethylsulfamoyl)benzoyl]amino]phenyl]methyl]-N-methylcarbamate
CID 55647421
tert-butyl N-[[3-(1,3-benzodioxole-5-carbonylamino)phenyl]methyl]-N-methylcarbamate
CID 55647227
tert-butyl N-methyl-N-[[3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methyl]carbamate
CID 55647075
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
tert-butyl N-methyl-N-[[3-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]phenyl]methyl]carbamate
CID 55851321
tert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 60510983
tert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 55850427
tert-butyl N-methyl-N-[[3-(propan-2-ylamino)phenyl]methyl]carbamate
CID 103892836
tert-butyl N-methyl-N-[[3-[(2-methyl-5-methylsulfanylbenzoyl)amino]phenyl]methyl]carbamate
CID 55645999
tert-butyl N-methyl-N-[[3-[[4-(4-methylpyrazol-1-yl)benzoyl]amino]phenyl]methyl]carbamate
CID 55849666
tert-butyl N-[[3-[2-[(4-bromobenzoyl)amino]propanoylamino]phenyl]methyl]-N-methylcarbamate
CID 42959152

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate (CID 55647789) is tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate is CN(Cc1cccc(NC(=O)c2cccc(NC(=O)C(C)(C)C)c2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate?
The InChIKey is OTBDFTVCQIYRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-24(2,3)22(30)27-20-13-9-11-18(15-20)21(29)26-19-12-8-10-17(14-19)16-28(7)23(31)32-25(4,5)6/h8-15H,16H2,1-7H3,(H,26,29)(H,27,30).
What are the key properties of tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate has a molecular weight of 439.56 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 55647789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).