N'-[2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide

C25H34N4O6 — CID 648349

About N'-[2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide

N'-[2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide (PubChem CID 648349) has the molecular formula C25H34N4O6 and a molecular weight of 486.57 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide.

Molecular Properties

• Compound Name: N'-[2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide
• PubChem CID: 648349
• Molecular Formula: C25H34N4O6
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.25
• IUPAC Name: N'-[2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide
• SMILES: C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1cccc(OC)c1OC
• InChI: InChI=1S/C25H34N4O6/c1-8-14-29(21(31)13-12-20(30)26-19-15-16(2)35-28-19)22(24(32)27-25(3,4)5)17-10-9-11-18(33-6)23(17)34-7/h8-11,15,22H,1,12-14H2,2-7H3,(H,27,32)(H,26,28,30)
• InChIKey: YFGHTZHHTZVJHX-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide?

The IUPAC name of N'-[2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide (CID 648349) is N'-[2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide.

What is the SMILES notation for N'-[2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide?

The canonical SMILES for N'-[2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide is C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1cccc(OC)c1OC.

What is the InChIKey of N'-[2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide?

The InChIKey is YFGHTZHHTZVJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O6/c1-8-14-29(21(31)13-12-20(30)26-19-15-16(2)35-28-19)22(24(32)27-25(3,4)5)17-10-9-11-18(33-6)23(17)34-7/h8-11,15,22H,1,12-14H2,2-7H3,(H,27,32)(H,26,28,30).

What are the key properties of N'-[2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide?

N'-[2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide has a molecular weight of 486.57 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide is sourced from PubChem (CID 648349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).