1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea

C27H40N2O4 — CID 3881142

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea

1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 3881142) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
• PubChem CID: 3881142
• Molecular Formula: C27H40N2O4
• Molecular Weight: 456.63 g/mol
• Exact Mass: 456.30
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
• SMILES: COc1ccc(CN(CCc2ccc(OC)c(OC)c2)C(=O)NC(C)(C)CC(C)(C)C)cc1
• InChI: InChI=1S/C27H40N2O4/c1-26(2,3)19-27(4,5)28-25(30)29(18-21-9-12-22(31-6)13-10-21)16-15-20-11-14-23(32-7)24(17-20)33-8/h9-14,17H,15-16,18-19H2,1-8H3,(H,28,30)
• InChIKey: FCSCNOHKTBZQCM-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.63
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea (CID 3881142) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea.

What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea is COc1ccc(CN(CCc2ccc(OC)c(OC)c2)C(=O)NC(C)(C)CC(C)(C)C)cc1.

What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?

The InChIKey is FCSCNOHKTBZQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O4/c1-26(2,3)19-27(4,5)28-25(30)29(18-21-9-12-22(31-6)13-10-21)16-15-20-11-14-23(32-7)24(17-20)33-8/h9-14,17H,15-16,18-19H2,1-8H3,(H,28,30).

What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?

1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 456.63 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 3881142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).