tert-butyl N-[2-[2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate

C22H26ClN3O5 — CID 108917983

IUPACtert-butyl N-[2-[2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCOc1ccc(Cl)cc1C(=O)NCc1ccccc1NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H26ClN3O5/c1-22(2,3)31-21(29)25-13-19(27)26-17-8-6-5-7-14(17)12-24-20(28)16-11-15(23)9-10-18(16)30-4/h5-11H,12-13H2,1-4H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyITBZBMWINJZWTI-UHFFFAOYSA-N
MW447.92 g/mol
LogP3.74
Rot. Bonds7

About tert-butyl N-[2-[2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate (PubChem CID 108917983) has the molecular formula C22H26ClN3O5 and a molecular weight of 447.92 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate
PubChem CID108917983
Molecular FormulaC22H26ClN3O5
Molecular Weight447.92 g/mol
Exact Mass447.16
IUPAC Nametert-butyl N-[2-[2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCOc1ccc(Cl)cc1C(=O)NCc1ccccc1NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H26ClN3O5/c1-22(2,3)31-21(29)25-13-19(27)26-17-8-6-5-7-14(17)12-24-20(28)16-11-15(23)9-10-18(16)30-4/h5-11H,12-13H2,1-4H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyITBZBMWINJZWTI-UHFFFAOYSA-N
XLogP3.74
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917982
tert-butyl N-[3-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920861
tert-butyl N-[2-oxo-2-[2-[[[2-(trifluoromethyl)benzoyl]amino]methyl]anilino]ethyl]carbamate
CID 108918057
tert-butyl N-[2-[2-[[[2-(2-methylphenyl)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918147
tert-butyl N-[2-[2-[(3-methoxypropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918087
2-(5-chloro-2-methoxyphenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]acetamide
CID 9090821
tert-butyl N-[2-[[2-[[2-(2-chlorophenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918152
tert-butyl N-[2-[2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917947
tert-butyl N-[2-oxo-2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108917889
tert-butyl N-[2-[2-[[3-(2-chlorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918179
tert-butyl N-[3-[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921250
tert-butyl N-[2-[2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917997

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate (CID 108917983) is tert-butyl N-[2-[2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate is COc1ccc(Cl)cc1C(=O)NCc1ccccc1NC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is ITBZBMWINJZWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O5/c1-22(2,3)31-21(29)25-13-19(27)26-17-8-6-5-7-14(17)12-24-20(28)16-11-15(23)9-10-18(16)30-4/h5-11H,12-13H2,1-4H3,(H,24,28)(H,25,29)(H,26,27).
What are the key properties of tert-butyl N-[2-[2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 447.92 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108917983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).