tert-butyl N-(3,4-difluorophenyl)-N-[2-[4-(hydroxymethyl)-N-methylanilino]-2-oxoethyl]carbamate

C21H24F2N2O4 — CID 70028761

IUPACtert-butyl N-(3,4-difluorophenyl)-N-[2-[4-(hydroxymethyl)-N-methylanilino]-2-oxoethyl]carbamate
SMILESCN(C(=O)CN(C(=O)OC(C)(C)C)c1ccc(F)c(F)c1)c1ccc(CO)cc1
InChIInChI=1S/C21H24F2N2O4/c1-21(2,3)29-20(28)25(16-9-10-17(22)18(23)11-16)12-19(27)24(4)15-7-5-14(13-26)6-8-15/h5-11,26H,12-13H2,1-4H3
InChIKeyGQNMRMCHMMFTPZ-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.86
Rot. Bonds5

About tert-butyl N-(3,4-difluorophenyl)-N-[2-[4-(hydroxymethyl)-N-methylanilino]-2-oxoethyl]carbamate

tert-butyl N-(3,4-difluorophenyl)-N-[2-[4-(hydroxymethyl)-N-methylanilino]-2-oxoethyl]carbamate (PubChem CID 70028761) has the molecular formula C21H24F2N2O4 and a molecular weight of 406.43 g/mol. Its IUPAC name is tert-butyl N-(3,4-difluorophenyl)-N-[2-[4-(hydroxymethyl)-N-methylanilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3,4-difluorophenyl)-N-[2-[4-(hydroxymethyl)-N-methylanilino]-2-oxoethyl]carbamate
PubChem CID70028761
Molecular FormulaC21H24F2N2O4
Molecular Weight406.43 g/mol
Exact Mass406.17
IUPAC Nametert-butyl N-(3,4-difluorophenyl)-N-[2-[4-(hydroxymethyl)-N-methylanilino]-2-oxoethyl]carbamate
SMILESCN(C(=O)CN(C(=O)OC(C)(C)C)c1ccc(F)c(F)c1)c1ccc(CO)cc1
InChIInChI=1S/C21H24F2N2O4/c1-21(2,3)29-20(28)25(16-9-10-17(22)18(23)11-16)12-19(27)24(4)15-7-5-14(13-26)6-8-15/h5-11,26H,12-13H2,1-4H3
InChIKeyGQNMRMCHMMFTPZ-UHFFFAOYSA-N
XLogP3.86
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-(3,4-difluorophenyl)-N-[2-[4-(hydroxymethyl)-N-methylanilino]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,4-difluorophenyl)-N-[2-[4-(hydroxymethyl)-N-methylanilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-(3,4-difluorophenyl)-N-[2-[4-(hydroxymethyl)-N-methylanilino]-2-oxoethyl]carbamate (CID 70028761) is tert-butyl N-(3,4-difluorophenyl)-N-[2-[4-(hydroxymethyl)-N-methylanilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-(3,4-difluorophenyl)-N-[2-[4-(hydroxymethyl)-N-methylanilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-(3,4-difluorophenyl)-N-[2-[4-(hydroxymethyl)-N-methylanilino]-2-oxoethyl]carbamate is CN(C(=O)CN(C(=O)OC(C)(C)C)c1ccc(F)c(F)c1)c1ccc(CO)cc1.
What is the InChIKey of tert-butyl N-(3,4-difluorophenyl)-N-[2-[4-(hydroxymethyl)-N-methylanilino]-2-oxoethyl]carbamate?
The InChIKey is GQNMRMCHMMFTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O4/c1-21(2,3)29-20(28)25(16-9-10-17(22)18(23)11-16)12-19(27)24(4)15-7-5-14(13-26)6-8-15/h5-11,26H,12-13H2,1-4H3.
What are the key properties of tert-butyl N-(3,4-difluorophenyl)-N-[2-[4-(hydroxymethyl)-N-methylanilino]-2-oxoethyl]carbamate?
tert-butyl N-(3,4-difluorophenyl)-N-[2-[4-(hydroxymethyl)-N-methylanilino]-2-oxoethyl]carbamate has a molecular weight of 406.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,4-difluorophenyl)-N-[2-[4-(hydroxymethyl)-N-methylanilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 70028761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).