1-[(3-acetyl-4-methoxyphenyl)methyl]-1-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]-3-propylurea;4-ethyl-3,5-dimethylbenzamide

C36H45N5O4 — CID 142547855

About 1-[(3-acetyl-4-methoxyphenyl)methyl]-1-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]-3-propylurea;4-ethyl-3,5-dimethylbenzamide

1-[(3-acetyl-4-methoxyphenyl)methyl]-1-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]-3-propylurea;4-ethyl-3,5-dimethylbenzamide (PubChem CID 142547855) has the molecular formula C36H45N5O4 and a molecular weight of 611.79 g/mol. Its IUPAC name is 1-[(3-acetyl-4-methoxyphenyl)methyl]-1-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]-3-propylurea;4-ethyl-3,5-dimethylbenzamide.

Molecular Properties

• Compound Name: 1-[(3-acetyl-4-methoxyphenyl)methyl]-1-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]-3-propylurea;4-ethyl-3,5-dimethylbenzamide
• PubChem CID: 142547855
• Molecular Formula: C36H45N5O4
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.35
• IUPAC Name: 1-[(3-acetyl-4-methoxyphenyl)methyl]-1-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]-3-propylurea;4-ethyl-3,5-dimethylbenzamide
• SMILES: CCCNC(=O)N(Cc1ccc(OC)c(C(C)=O)c1)C(C)c1ncc(-c2ccccc2)[nH]1.CCc1c(C)cc(C(N)=O)cc1C
• InChI: InChI=1S/C25H30N4O3.C11H15NO/c1-5-13-26-25(31)29(16-19-11-12-23(32-4)21(14-19)18(3)30)17(2)24-27-15-22(28-24)20-9-7-6-8-10-20;1-4-10-7(2)5-9(11(12)13)6-8(10)3/h6-12,14-15,17H,5,13,16H2,1-4H3,(H,26,31)(H,27,28);5-6H,4H2,1-3H3,(H2,12,13)
• InChIKey: AXXKOEOQAVPPPJ-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 130.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3-acetyl-4-methoxyphenyl)methyl]-1-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]-3-propylurea;4-ethyl-3,5-dimethylbenzamide?

The IUPAC name of 1-[(3-acetyl-4-methoxyphenyl)methyl]-1-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]-3-propylurea;4-ethyl-3,5-dimethylbenzamide (CID 142547855) is 1-[(3-acetyl-4-methoxyphenyl)methyl]-1-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]-3-propylurea;4-ethyl-3,5-dimethylbenzamide.

What is the SMILES notation for 1-[(3-acetyl-4-methoxyphenyl)methyl]-1-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]-3-propylurea;4-ethyl-3,5-dimethylbenzamide?

The canonical SMILES for 1-[(3-acetyl-4-methoxyphenyl)methyl]-1-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]-3-propylurea;4-ethyl-3,5-dimethylbenzamide is CCCNC(=O)N(Cc1ccc(OC)c(C(C)=O)c1)C(C)c1ncc(-c2ccccc2)[nH]1.CCc1c(C)cc(C(N)=O)cc1C.

What is the InChIKey of 1-[(3-acetyl-4-methoxyphenyl)methyl]-1-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]-3-propylurea;4-ethyl-3,5-dimethylbenzamide?

The InChIKey is AXXKOEOQAVPPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3.C11H15NO/c1-5-13-26-25(31)29(16-19-11-12-23(32-4)21(14-19)18(3)30)17(2)24-27-15-22(28-24)20-9-7-6-8-10-20;1-4-10-7(2)5-9(11(12)13)6-8(10)3/h6-12,14-15,17H,5,13,16H2,1-4H3,(H,26,31)(H,27,28);5-6H,4H2,1-3H3,(H2,12,13).

What are the key properties of 1-[(3-acetyl-4-methoxyphenyl)methyl]-1-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]-3-propylurea;4-ethyl-3,5-dimethylbenzamide?

1-[(3-acetyl-4-methoxyphenyl)methyl]-1-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]-3-propylurea;4-ethyl-3,5-dimethylbenzamide has a molecular weight of 611.79 g/mol, XLogP of 6.94, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-acetyl-4-methoxyphenyl)methyl]-1-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]-3-propylurea;4-ethyl-3,5-dimethylbenzamide is sourced from PubChem (CID 142547855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).