tert-butyl N-[5-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-methoxyphenyl]carbamate

C21H25ClN2O5 — CID 55655005

IUPACtert-butyl N-[5-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-methoxyphenyl]carbamate
SMILESCOc1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H25ClN2O5/c1-13-10-14(22)6-8-17(13)28-12-19(25)23-15-7-9-18(27-5)16(11-15)24-20(26)29-21(2,3)4/h6-11H,12H2,1-5H3,(H,23,25)(H,24,26)
InChIKeyIPRPQQMIGCUTKB-UHFFFAOYSA-N
MW420.89 g/mol
LogP5.02
Rot. Bonds6

About tert-butyl N-[5-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-methoxyphenyl]carbamate

tert-butyl N-[5-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-methoxyphenyl]carbamate (PubChem CID 55655005) has the molecular formula C21H25ClN2O5 and a molecular weight of 420.89 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-methoxyphenyl]carbamate
PubChem CID55655005
Molecular FormulaC21H25ClN2O5
Molecular Weight420.89 g/mol
Exact Mass420.15
IUPAC Nametert-butyl N-[5-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-methoxyphenyl]carbamate
SMILESCOc1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H25ClN2O5/c1-13-10-14(22)6-8-17(13)28-12-19(25)23-15-7-9-18(27-5)16(11-15)24-20(26)29-21(2,3)4/h6-11H,12H2,1-5H3,(H,23,25)(H,24,26)
InChIKeyIPRPQQMIGCUTKB-UHFFFAOYSA-N
XLogP5.02
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.89
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[5-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-methoxyphenyl]carbamate with MolForge

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Related Compounds

N-(3-amino-4-methoxyphenyl)-2-(4-chloro-2-methylphenoxy)acetamide
CID 50878679
3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methoxybenzoic acid
CID 28676331
tert-butyl N-[5-[[2-(2,6-dichlorophenyl)acetyl]amino]-2-methoxyphenyl]carbamate
CID 55654801
N-(5-acetamido-2-methoxyphenyl)-2-(2,5-dichlorophenoxy)acetamide
CID 8578537
2-(4-chloro-2-methylphenoxy)-N-(4-methoxy-3-nitrophenyl)acetamide
CID 17101974
N-(4-aminophenyl)-2-(4-chloro-2-methylphenoxy)acetamide
CID 16789348
N-(4-bromo-2,5-dimethoxyphenyl)-2-(4-chloro-2-methylphenoxy)acetamide
CID 19172733
tert-butyl N-[3-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-fluorophenyl]carbamate
CID 78861114
N-(3-amino-4-fluorophenyl)-2-(4-chloro-2-methylphenoxy)acetamide
CID 29036010
2-(4-bromo-2,5-dimethylphenoxy)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 5183208
N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 19180531
N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406721

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-methoxyphenyl]carbamate (CID 55655005) is tert-butyl N-[5-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-methoxyphenyl]carbamate is COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-methoxyphenyl]carbamate?
The InChIKey is IPRPQQMIGCUTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5/c1-13-10-14(22)6-8-17(13)28-12-19(25)23-15-7-9-18(27-5)16(11-15)24-20(26)29-21(2,3)4/h6-11H,12H2,1-5H3,(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[5-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-methoxyphenyl]carbamate?
tert-butyl N-[5-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-methoxyphenyl]carbamate has a molecular weight of 420.89 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 55655005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).