tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate

C30H42ClN3O5 — CID 18020522

About tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate (PubChem CID 18020522) has the molecular formula C30H42ClN3O5 and a molecular weight of 560.14 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
• PubChem CID: 18020522
• Molecular Formula: C30H42ClN3O5
• Molecular Weight: 560.14 g/mol
• Exact Mass: 559.28
• IUPAC Name: tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
• SMILES: CCCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1O
• InChI: InChI=1S/C30H42ClN3O5/c1-6-7-8-9-10-13-19-34(25(36)20-32-29(38)39-30(3,4)5)27(22-16-11-12-18-24(22)35)28(37)33-26-21(2)15-14-17-23(26)31/h11-12,14-18,27,35H,6-10,13,19-20H2,1-5H3,(H,32,38)(H,33,37)
• InChIKey: GXEZFDHDVADRRL-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.14
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate (CID 18020522) is tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate is CCCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1O.

What is the InChIKey of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate?

The InChIKey is GXEZFDHDVADRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClN3O5/c1-6-7-8-9-10-13-19-34(25(36)20-32-29(38)39-30(3,4)5)27(22-16-11-12-18-24(22)35)28(37)33-26-21(2)15-14-17-23(26)31/h11-12,14-18,27,35H,6-10,13,19-20H2,1-5H3,(H,32,38)(H,33,37).

What are the key properties of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate has a molecular weight of 560.14 g/mol, XLogP of 6.75, 13 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-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18020522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).