tert-butyl N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]carbamate

C16H23ClN2O3 — CID 113059766

IUPACtert-butyl N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]carbamate
SMILESCC(=O)N(CCNC(=O)OC(C)(C)C)c1cccc(Cl)c1C
InChIInChI=1S/C16H23ClN2O3/c1-11-13(17)7-6-8-14(11)19(12(2)20)10-9-18-15(21)22-16(3,4)5/h6-8H,9-10H2,1-5H3,(H,18,21)
InChIKeyCXIQLFNNQWRICD-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.53
Rot. Bonds4

About tert-butyl N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]carbamate

tert-butyl N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]carbamate (PubChem CID 113059766) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is tert-butyl N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]carbamate
PubChem CID113059766
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Nametert-butyl N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]carbamate
SMILESCC(=O)N(CCNC(=O)OC(C)(C)C)c1cccc(Cl)c1C
InChIInChI=1S/C16H23ClN2O3/c1-11-13(17)7-6-8-14(11)19(12(2)20)10-9-18-15(21)22-16(3,4)5/h6-8H,9-10H2,1-5H3,(H,18,21)
InChIKeyCXIQLFNNQWRICD-UHFFFAOYSA-N
XLogP3.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]-2,2-dimethylpropanamide
CID 113059716
N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]acetamide
CID 113059707
tert-butyl N-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113070014
N-(3-chloro-2-methylphenyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide
CID 113059769
tert-butyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate
CID 113060024
N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]-3-phenylpropanamide
CID 113059742
N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]-3-phenoxypropanamide
CID 113059745
tert-butyl N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]carbamate
CID 113054791
tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate
CID 112702215
N-[2-(N-acetyl-2,3-dichloroanilino)ethyl]acetamide
CID 113063828
N-(3-chloro-2-methylphenyl)-N-[2-(propylsulfonylamino)ethyl]acetamide
CID 113059773
tert-butyl N-[2-(N-acetyl-2,4-difluoroanilino)ethyl]carbamate
CID 113063345

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]carbamate (CID 113059766) is tert-butyl N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]carbamate is CC(=O)N(CCNC(=O)OC(C)(C)C)c1cccc(Cl)c1C.
What is the InChIKey of tert-butyl N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]carbamate?
The InChIKey is CXIQLFNNQWRICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-11-13(17)7-6-8-14(11)19(12(2)20)10-9-18-15(21)22-16(3,4)5/h6-8H,9-10H2,1-5H3,(H,18,21).
What are the key properties of tert-butyl N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]carbamate?
tert-butyl N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]carbamate has a molecular weight of 326.82 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]carbamate is sourced from PubChem (CID 113059766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).