tert-butyl N-methyl-N-[[3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methyl]carbamate

C23H25N3O5 — CID 55647075

IUPACtert-butyl N-methyl-N-[[3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methyl]carbamate
SMILESCN(Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H25N3O5/c1-23(2,3)31-22(30)25(4)13-14-7-6-8-16(11-14)24-19(27)15-9-10-17-18(12-15)21(29)26(5)20(17)28/h6-12H,13H2,1-5H3,(H,24,27)
InChIKeyMGLXOEMTDXORDJ-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.53
Rot. Bonds4

About tert-butyl N-methyl-N-[[3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methyl]carbamate

tert-butyl N-methyl-N-[[3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methyl]carbamate (PubChem CID 55647075) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methyl]carbamate
PubChem CID55647075
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Nametert-butyl N-methyl-N-[[3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methyl]carbamate
SMILESCN(Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H25N3O5/c1-23(2,3)31-22(30)25(4)13-14-7-6-8-16(11-14)24-19(27)15-9-10-17-18(12-15)21(29)26(5)20(17)28/h6-12H,13H2,1-5H3,(H,24,27)
InChIKeyMGLXOEMTDXORDJ-UHFFFAOYSA-N
XLogP3.53
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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CID 55647395
tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate
CID 55647789
tert-butyl N-[[3-(1,3-benzodioxole-5-carbonylamino)phenyl]methyl]-N-methylcarbamate
CID 55647227
tert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 60510983
tert-butyl N-methyl-N-[[3-[[4-(4-methylpyrazol-1-yl)benzoyl]amino]phenyl]methyl]carbamate
CID 55849666
tert-butyl N-[[3-[[3-(diethylsulfamoyl)benzoyl]amino]phenyl]methyl]-N-methylcarbamate
CID 55647421
tert-butyl N-methyl-N-[[3-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]phenyl]methyl]carbamate
CID 55851321
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
tert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 55850427
tert-butyl N-methyl-N-[[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]methyl]carbamate
CID 55851449
tert-butyl N-[[3-[2-[(4-bromobenzoyl)amino]propanoylamino]phenyl]methyl]-N-methylcarbamate
CID 42959152
tert-butyl N-methyl-N-[[3-(propan-2-ylamino)phenyl]methyl]carbamate
CID 103892836

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methyl]carbamate (CID 55647075) is tert-butyl N-methyl-N-[[3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methyl]carbamate is CN(Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[[3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methyl]carbamate?
The InChIKey is MGLXOEMTDXORDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-23(2,3)31-22(30)25(4)13-14-7-6-8-16(11-14)24-19(27)15-9-10-17-18(12-15)21(29)26(5)20(17)28/h6-12H,13H2,1-5H3,(H,24,27).
What are the key properties of tert-butyl N-methyl-N-[[3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methyl]carbamate?
tert-butyl N-methyl-N-[[3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methyl]carbamate has a molecular weight of 423.47 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methyl]carbamate is sourced from PubChem (CID 55647075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).