1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]urea

C31H37N3O6 — CID 73055595

About 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]urea

1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]urea (PubChem CID 73055595) has the molecular formula C31H37N3O6 and a molecular weight of 547.65 g/mol. Its IUPAC name is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]urea
• PubChem CID: 73055595
• Molecular Formula: C31H37N3O6
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.27
• IUPAC Name: 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]urea
• SMILES: COc1cc(-c2cc(NC(=O)Nc3cc(OCCN4CCCC4)ccc3C)cc(OC)c2OC)ccc1C(C)=O
• InChI: InChI=1S/C31H37N3O6/c1-20-8-10-24(40-15-14-34-12-6-7-13-34)19-27(20)33-31(36)32-23-17-26(30(39-5)29(18-23)38-4)22-9-11-25(21(2)35)28(16-22)37-3/h8-11,16-19H,6-7,12-15H2,1-5H3,(H2,32,33,36)
• InChIKey: QPPKSAZYOCPGKH-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]urea?

The IUPAC name of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]urea (CID 73055595) is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]urea.

What is the SMILES notation for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]urea?

The canonical SMILES for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]urea is COc1cc(-c2cc(NC(=O)Nc3cc(OCCN4CCCC4)ccc3C)cc(OC)c2OC)ccc1C(C)=O.

What is the InChIKey of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]urea?

The InChIKey is QPPKSAZYOCPGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O6/c1-20-8-10-24(40-15-14-34-12-6-7-13-34)19-27(20)33-31(36)32-23-17-26(30(39-5)29(18-23)38-4)22-9-11-25(21(2)35)28(16-22)37-3/h8-11,16-19H,6-7,12-15H2,1-5H3,(H2,32,33,36).

What are the key properties of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]urea?

1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]urea has a molecular weight of 547.65 g/mol, XLogP of 6.01, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]urea is sourced from PubChem (CID 73055595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).