tert-butyl N-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]anilino]-2-oxoethyl]carbamate

C21H24ClN3O4 — CID 108917028

IUPACtert-butyl N-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClN3O4/c1-21(2,3)29-20(28)23-13-19(27)25-17-10-8-16(9-11-17)24-18(26)12-14-4-6-15(22)7-5-14/h4-11H,12-13H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeyGACCUGAHXTUFIV-UHFFFAOYSA-N
MW417.89 g/mol
LogP3.98
Rot. Bonds6

About tert-butyl N-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]anilino]-2-oxoethyl]carbamate (PubChem CID 108917028) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]anilino]-2-oxoethyl]carbamate
PubChem CID108917028
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Nametert-butyl N-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClN3O4/c1-21(2,3)29-20(28)23-13-19(27)25-17-10-8-16(9-11-17)24-18(26)12-14-4-6-15(22)7-5-14/h4-11H,12-13H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeyGACCUGAHXTUFIV-UHFFFAOYSA-N
XLogP3.98
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(4-ethylanilino)-2-oxoethyl]carbamate
CID 60596094
N-[2-(4-chloroanilino)-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112997921
N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(4-chlorophenyl)acetamide
CID 112999737
tert-butyl N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]carbamate
CID 134311773
tert-butyl N-[2-[4-[3-(3-chlorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate
CID 108917038
tert-butyl N-[2-[[4-[[2-(3-methylphenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917759
tert-butyl N-[2-[4-[(2-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108916913
2-(4-chlorophenyl)-N-[2-(4-ethylanilino)-2-oxoethyl]acetamide
CID 112996792
tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate
CID 108916974
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
tert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917737
tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]anilino]-2-oxoethyl]carbamate (CID 108917028) is tert-butyl N-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]anilino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]anilino]-2-oxoethyl]carbamate?
The InChIKey is GACCUGAHXTUFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-21(2,3)29-20(28)23-13-19(27)25-17-10-8-16(9-11-17)24-18(26)12-14-4-6-15(22)7-5-14/h4-11H,12-13H2,1-3H3,(H,23,28)(H,24,26)(H,25,27).
What are the key properties of tert-butyl N-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]anilino]-2-oxoethyl]carbamate has a molecular weight of 417.89 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108917028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).