tert-butyl N-[[3-[3-(3,4-difluorophenyl)propanoylamino]phenyl]methyl]-N-methylcarbamate

C22H26F2N2O3 — CID 55850433

IUPACtert-butyl N-[[3-[3-(3,4-difluorophenyl)propanoylamino]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(NC(=O)CCc2ccc(F)c(F)c2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26F2N2O3/c1-22(2,3)29-21(28)26(4)14-16-6-5-7-17(12-16)25-20(27)11-9-15-8-10-18(23)19(24)13-15/h5-8,10,12-13H,9,11,14H2,1-4H3,(H,25,27)
InChIKeyKBGFHZSAVLRCFM-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.90
Rot. Bonds6

About tert-butyl N-[[3-[3-(3,4-difluorophenyl)propanoylamino]phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[3-[3-(3,4-difluorophenyl)propanoylamino]phenyl]methyl]-N-methylcarbamate (PubChem CID 55850433) has the molecular formula C22H26F2N2O3 and a molecular weight of 404.46 g/mol. Its IUPAC name is tert-butyl N-[[3-[3-(3,4-difluorophenyl)propanoylamino]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[3-(3,4-difluorophenyl)propanoylamino]phenyl]methyl]-N-methylcarbamate
PubChem CID55850433
Molecular FormulaC22H26F2N2O3
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Nametert-butyl N-[[3-[3-(3,4-difluorophenyl)propanoylamino]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(NC(=O)CCc2ccc(F)c(F)c2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26F2N2O3/c1-22(2,3)29-21(28)26(4)14-16-6-5-7-17(12-16)25-20(27)11-9-15-8-10-18(23)19(24)13-15/h5-8,10,12-13H,9,11,14H2,1-4H3,(H,25,27)
InChIKeyKBGFHZSAVLRCFM-UHFFFAOYSA-N
XLogP4.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]phenyl]methyl]-N-methylcarbamate
CID 55932685
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tert-butyl N-methyl-N-[[3-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]methyl]carbamate
CID 55850173
tert-butyl N-methyl-N-[[3-(propan-2-ylamino)phenyl]methyl]carbamate
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tert-butyl N-[[3-[(4-benzamidobenzoyl)amino]phenyl]methyl]-N-methylcarbamate
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tert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 60510983
tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate
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tert-butyl N-[[3-[(2,2-dichlorocyclopropanecarbonyl)amino]phenyl]methyl]-N-methylcarbamate
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tert-butyl N-[2-fluoro-5-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamate
CID 78885273
tert-butyl N-methyl-N-[[3-[(2-methyl-5-methylsulfanylbenzoyl)amino]phenyl]methyl]carbamate
CID 55645999
tert-butyl N-methyl-N-[[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]methyl]carbamate
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tert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[3-(3,4-difluorophenyl)propanoylamino]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[3-[3-(3,4-difluorophenyl)propanoylamino]phenyl]methyl]-N-methylcarbamate (CID 55850433) is tert-butyl N-[[3-[3-(3,4-difluorophenyl)propanoylamino]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-[3-(3,4-difluorophenyl)propanoylamino]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[3-[3-(3,4-difluorophenyl)propanoylamino]phenyl]methyl]-N-methylcarbamate is CN(Cc1cccc(NC(=O)CCc2ccc(F)c(F)c2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-[3-(3,4-difluorophenyl)propanoylamino]phenyl]methyl]-N-methylcarbamate?
The InChIKey is KBGFHZSAVLRCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O3/c1-22(2,3)29-21(28)26(4)14-16-6-5-7-17(12-16)25-20(27)11-9-15-8-10-18(23)19(24)13-15/h5-8,10,12-13H,9,11,14H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl N-[[3-[3-(3,4-difluorophenyl)propanoylamino]phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[3-[3-(3,4-difluorophenyl)propanoylamino]phenyl]methyl]-N-methylcarbamate has a molecular weight of 404.46 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[3-(3,4-difluorophenyl)propanoylamino]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 55850433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).