1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea

C26H26Cl2N4O4 — CID 69237879

About 1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea

1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea (PubChem CID 69237879) has the molecular formula C26H26Cl2N4O4 and a molecular weight of 529.42 g/mol. Its IUPAC name is 1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea
• PubChem CID: 69237879
• Molecular Formula: C26H26Cl2N4O4
• Molecular Weight: 529.42 g/mol
• Exact Mass: 528.13
• IUPAC Name: 1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea
• SMILES: COc1cc(NC(=O)Nc2ccc3c(c2)CN(C(=O)C(N)Cc2ccc(Cl)cc2Cl)C3)cc(OC)c1
• InChI: InChI=1S/C26H26Cl2N4O4/c1-35-21-10-20(11-22(12-21)36-2)31-26(34)30-19-6-4-16-13-32(14-17(16)7-19)25(33)24(29)8-15-3-5-18(27)9-23(15)28/h3-7,9-12,24H,8,13-14,29H2,1-2H3,(H2,30,31,34)
• InChIKey: OYGLLFFTVBRQEH-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 105.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea?

The IUPAC name of 1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea (CID 69237879) is 1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea.

What is the SMILES notation for 1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea?

The canonical SMILES for 1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea is COc1cc(NC(=O)Nc2ccc3c(c2)CN(C(=O)C(N)Cc2ccc(Cl)cc2Cl)C3)cc(OC)c1.

What is the InChIKey of 1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea?

The InChIKey is OYGLLFFTVBRQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O4/c1-35-21-10-20(11-22(12-21)36-2)31-26(34)30-19-6-4-16-13-32(14-17(16)7-19)25(33)24(29)8-15-3-5-18(27)9-23(15)28/h3-7,9-12,24H,8,13-14,29H2,1-2H3,(H2,30,31,34).

What are the key properties of 1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea?

1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea has a molecular weight of 529.42 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea is sourced from PubChem (CID 69237879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).