3-(2,6-dimethylphenyl)-1-methyl-1-[1-[3-[3-[[methyl(1-phenylethyl)carbamoyl]amino]-2,4-di(propan-2-yl)phenyl]phenyl]ethyl]urea

C40H50N4O2 — CID 164544486

About 3-(2,6-dimethylphenyl)-1-methyl-1-[1-[3-[3-[[methyl(1-phenylethyl)carbamoyl]amino]-2,4-di(propan-2-yl)phenyl]phenyl]ethyl]urea

3-(2,6-dimethylphenyl)-1-methyl-1-[1-[3-[3-[[methyl(1-phenylethyl)carbamoyl]amino]-2,4-di(propan-2-yl)phenyl]phenyl]ethyl]urea (PubChem CID 164544486) has the molecular formula C40H50N4O2 and a molecular weight of 618.87 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-1-methyl-1-[1-[3-[3-[[methyl(1-phenylethyl)carbamoyl]amino]-2,4-di(propan-2-yl)phenyl]phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 3-(2,6-dimethylphenyl)-1-methyl-1-[1-[3-[3-[[methyl(1-phenylethyl)carbamoyl]amino]-2,4-di(propan-2-yl)phenyl]phenyl]ethyl]urea
• PubChem CID: 164544486
• Molecular Formula: C40H50N4O2
• Molecular Weight: 618.87 g/mol
• Exact Mass: 618.39
• IUPAC Name: 3-(2,6-dimethylphenyl)-1-methyl-1-[1-[3-[3-[[methyl(1-phenylethyl)carbamoyl]amino]-2,4-di(propan-2-yl)phenyl]phenyl]ethyl]urea
• SMILES: Cc1cccc(C)c1NC(=O)N(C)C(C)c1cccc(-c2ccc(C(C)C)c(NC(=O)N(C)C(C)c3ccccc3)c2C(C)C)c1
• InChI: InChI=1S/C40H50N4O2/c1-25(2)34-22-23-35(36(26(3)4)38(34)42-40(46)43(9)29(7)31-18-12-11-13-19-31)33-21-15-20-32(24-33)30(8)44(10)39(45)41-37-27(5)16-14-17-28(37)6/h11-26,29-30H,1-10H3,(H,41,45)(H,42,46)
• InChIKey: RMSCUEPAODMGHN-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.87
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-1-methyl-1-[1-[3-[3-[[methyl(1-phenylethyl)carbamoyl]amino]-2,4-di(propan-2-yl)phenyl]phenyl]ethyl]urea?

The IUPAC name of 3-(2,6-dimethylphenyl)-1-methyl-1-[1-[3-[3-[[methyl(1-phenylethyl)carbamoyl]amino]-2,4-di(propan-2-yl)phenyl]phenyl]ethyl]urea (CID 164544486) is 3-(2,6-dimethylphenyl)-1-methyl-1-[1-[3-[3-[[methyl(1-phenylethyl)carbamoyl]amino]-2,4-di(propan-2-yl)phenyl]phenyl]ethyl]urea.

What is the SMILES notation for 3-(2,6-dimethylphenyl)-1-methyl-1-[1-[3-[3-[[methyl(1-phenylethyl)carbamoyl]amino]-2,4-di(propan-2-yl)phenyl]phenyl]ethyl]urea?

The canonical SMILES for 3-(2,6-dimethylphenyl)-1-methyl-1-[1-[3-[3-[[methyl(1-phenylethyl)carbamoyl]amino]-2,4-di(propan-2-yl)phenyl]phenyl]ethyl]urea is Cc1cccc(C)c1NC(=O)N(C)C(C)c1cccc(-c2ccc(C(C)C)c(NC(=O)N(C)C(C)c3ccccc3)c2C(C)C)c1.

What is the InChIKey of 3-(2,6-dimethylphenyl)-1-methyl-1-[1-[3-[3-[[methyl(1-phenylethyl)carbamoyl]amino]-2,4-di(propan-2-yl)phenyl]phenyl]ethyl]urea?

The InChIKey is RMSCUEPAODMGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N4O2/c1-25(2)34-22-23-35(36(26(3)4)38(34)42-40(46)43(9)29(7)31-18-12-11-13-19-31)33-21-15-20-32(24-33)30(8)44(10)39(45)41-37-27(5)16-14-17-28(37)6/h11-26,29-30H,1-10H3,(H,41,45)(H,42,46).

What are the key properties of 3-(2,6-dimethylphenyl)-1-methyl-1-[1-[3-[3-[[methyl(1-phenylethyl)carbamoyl]amino]-2,4-di(propan-2-yl)phenyl]phenyl]ethyl]urea?

3-(2,6-dimethylphenyl)-1-methyl-1-[1-[3-[3-[[methyl(1-phenylethyl)carbamoyl]amino]-2,4-di(propan-2-yl)phenyl]phenyl]ethyl]urea has a molecular weight of 618.87 g/mol, XLogP of 10.67, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethylphenyl)-1-methyl-1-[1-[3-[3-[[methyl(1-phenylethyl)carbamoyl]amino]-2,4-di(propan-2-yl)phenyl]phenyl]ethyl]urea is sourced from PubChem (CID 164544486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).