tert-butyl N-[2-[2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate

C24H30ClN3O5 — CID 108917997

About tert-butyl N-[2-[2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate (PubChem CID 108917997) has the molecular formula C24H30ClN3O5 and a molecular weight of 475.97 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
• PubChem CID: 108917997
• Molecular Formula: C24H30ClN3O5
• Molecular Weight: 475.97 g/mol
• Exact Mass: 475.19
• IUPAC Name: tert-butyl N-[2-[2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
• SMILES: Cc1cc(OCC(=O)NCc2ccccc2NC(=O)CNC(=O)OC(C)(C)C)cc(C)c1Cl
• InChI: InChI=1S/C24H30ClN3O5/c1-15-10-18(11-16(2)22(15)25)32-14-21(30)26-12-17-8-6-7-9-19(17)28-20(29)13-27-23(31)33-24(3,4)5/h6-11H,12-14H2,1-5H3,(H,26,30)(H,27,31)(H,28,29)
• InChIKey: CCIDEQZFKKOLNZ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.97
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate (CID 108917997) is tert-butyl N-[2-[2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate is Cc1cc(OCC(=O)NCc2ccccc2NC(=O)CNC(=O)OC(C)(C)C)cc(C)c1Cl.

What is the InChIKey of tert-butyl N-[2-[2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate?

The InChIKey is CCIDEQZFKKOLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O5/c1-15-10-18(11-16(2)22(15)25)32-14-21(30)26-12-17-8-6-7-9-19(17)28-20(29)13-27-23(31)33-24(3,4)5/h6-11H,12-14H2,1-5H3,(H,26,30)(H,27,31)(H,28,29).

What are the key properties of tert-butyl N-[2-[2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 475.97 g/mol, XLogP of 4.12, 8 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-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108917997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).