1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea

C28H38Cl2N4O4 — CID 11365069

About 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 11365069) has the molecular formula C28H38Cl2N4O4 and a molecular weight of 565.54 g/mol. Its IUPAC name is 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea
• PubChem CID: 11365069
• Molecular Formula: C28H38Cl2N4O4
• Molecular Weight: 565.54 g/mol
• Exact Mass: 564.23
• IUPAC Name: 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea
• SMILES: COc1cc(NC(=O)NC2CCC(CCN3CCN(c4cccc(Cl)c4Cl)CC3)CC2)cc(OC)c1OC
• InChI: InChI=1S/C28H38Cl2N4O4/c1-36-24-17-21(18-25(37-2)27(24)38-3)32-28(35)31-20-9-7-19(8-10-20)11-12-33-13-15-34(16-14-33)23-6-4-5-22(29)26(23)30/h4-6,17-20H,7-16H2,1-3H3,(H2,31,32,35)
• InChIKey: AHTLPQWPKVOKPU-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 75.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.54
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea?

The IUPAC name of 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 11365069) is 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea.

What is the SMILES notation for 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea?

The canonical SMILES for 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)NC2CCC(CCN3CCN(c4cccc(Cl)c4Cl)CC3)CC2)cc(OC)c1OC.

What is the InChIKey of 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea?

The InChIKey is AHTLPQWPKVOKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38Cl2N4O4/c1-36-24-17-21(18-25(37-2)27(24)38-3)32-28(35)31-20-9-7-19(8-10-20)11-12-33-13-15-34(16-14-33)23-6-4-5-22(29)26(23)30/h4-6,17-20H,7-16H2,1-3H3,(H2,31,32,35).

What are the key properties of 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea?

1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 565.54 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 11365069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).