tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate

C28H37N3O4 — CID 18018645

About tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18018645) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 18018645
• Molecular Formula: C28H37N3O4
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.28
• IUPAC Name: tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2ccccc2C)N(CCCC)C(=O)CNC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C28H37N3O4/c1-7-9-17-31(24(32)19-29-27(34)35-28(4,5)6)25(22-15-12-14-21(8-2)18-22)26(33)30-23-16-11-10-13-20(23)3/h8,10-16,18,25H,2,7,9,17,19H2,1,3-6H3,(H,29,34)(H,30,33)
• InChIKey: KNVKBDVDHCOMBY-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 18018645) is tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccccc2C)N(CCCC)C(=O)CNC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The InChIKey is KNVKBDVDHCOMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-7-9-17-31(24(32)19-29-27(34)35-28(4,5)6)25(22-15-12-14-21(8-2)18-22)26(33)30-23-16-11-10-13-20(23)3/h8,10-16,18,25H,2,7,9,17,19H2,1,3-6H3,(H,29,34)(H,30,33).

What are the key properties of tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 479.62 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18018645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).