1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyl-1-phenylpropyl)urea

C₂₁H₂₈N₂O₃ — CID 55769817

About 1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyl-1-phenylpropyl)urea

1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyl-1-phenylpropyl)urea (PubChem CID 55769817) has the molecular formula C₂₁H₂₈N₂O₃ and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyl-1-phenylpropyl)urea.

Molecular Properties

• Compound Name: 1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyl-1-phenylpropyl)urea
• PubChem CID: 55769817
• Molecular Formula: C₂₁H₂₈N₂O₃
• Molecular Weight: 356.47 g/mol
• Exact Mass: 356.21
• IUPAC Name: 1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyl-1-phenylpropyl)urea
• SMILES: COc1ccc(CNC(=O)NC(c2ccccc2)C(C)(C)C)cc1OC
• InChI: InChI=1S/C21H28N2O3/c1-21(2,3)19(16-9-7-6-8-10-16)23-20(24)22-14-15-11-12-17(25-4)18(13-15)26-5/h6-13,19H,14H2,1-5H3,(H2,22,23,24)
• InChIKey: YFDWKLLMHHXVIC-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.47
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyl-1-phenylpropyl)urea?

The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyl-1-phenylpropyl)urea (CID 55769817) is 1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyl-1-phenylpropyl)urea.

What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyl-1-phenylpropyl)urea?

The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyl-1-phenylpropyl)urea is COc1ccc(CNC(=O)NC(c2ccccc2)C(C)(C)C)cc1OC.

What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyl-1-phenylpropyl)urea?

The InChIKey is YFDWKLLMHHXVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-21(2,3)19(16-9-7-6-8-10-16)23-20(24)22-14-15-11-12-17(25-4)18(13-15)26-5/h6-13,19H,14H2,1-5H3,(H2,22,23,24).

What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyl-1-phenylpropyl)urea?

1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyl-1-phenylpropyl)urea has a molecular weight of 356.47 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyl-1-phenylpropyl)urea is sourced from PubChem (CID 55769817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 55769817 — identifiers, structure, computed properties (public domain)

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