tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate

C28H37N3O5 — CID 18010759

About tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18010759) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18010759
• Molecular Formula: C28H37N3O5
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.27
• IUPAC Name: tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(C)c(C)c1
• InChI: InChI=1S/C28H37N3O5/c1-9-16-31(26(33)20(4)29-27(34)36-28(5,6)7)24(21-11-10-18(2)19(3)17-21)25(32)30-22-12-14-23(35-8)15-13-22/h9-15,17,20,24H,1,16H2,2-8H3,(H,29,34)(H,30,32)
• InChIKey: CLKAJEXSNRIWNV-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate (CID 18010759) is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate is C=CCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(C)c(C)c1.

What is the InChIKey of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is CLKAJEXSNRIWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-9-16-31(26(33)20(4)29-27(34)36-28(5,6)7)24(21-11-10-18(2)19(3)17-21)25(32)30-22-12-14-23(35-8)15-13-22/h9-15,17,20,24H,1,16H2,2-8H3,(H,29,34)(H,30,32).

What are the key properties of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 495.62 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18010759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).