1-[4-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-3-ethylurea

C26H42BrN3O2 — CID 23030127

About 1-[4-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-3-ethylurea

1-[4-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-3-ethylurea (PubChem CID 23030127) has the molecular formula C26H42BrN3O2 and a molecular weight of 508.55 g/mol. Its IUPAC name is 1-[4-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[4-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-3-ethylurea
• PubChem CID: 23030127
• Molecular Formula: C26H42BrN3O2
• Molecular Weight: 508.55 g/mol
• Exact Mass: 507.25
• IUPAC Name: 1-[4-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-3-ethylurea
• SMILES: CCNC(=O)NC1CCC(CCN2CCC(Cc3cc(OC(C)C)ccc3Br)CC2)CC1
• InChI: InChI=1S/C26H42BrN3O2/c1-4-28-26(31)29-23-7-5-20(6-8-23)11-14-30-15-12-21(13-16-30)17-22-18-24(32-19(2)3)9-10-25(22)27/h9-10,18-21,23H,4-8,11-17H2,1-3H3,(H2,28,29,31)
• InChIKey: DJNXLSALYANKBT-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-3-ethylurea?

The IUPAC name of 1-[4-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-3-ethylurea (CID 23030127) is 1-[4-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-3-ethylurea.

What is the SMILES notation for 1-[4-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-3-ethylurea?

The canonical SMILES for 1-[4-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-3-ethylurea is CCNC(=O)NC1CCC(CCN2CCC(Cc3cc(OC(C)C)ccc3Br)CC2)CC1.

What is the InChIKey of 1-[4-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-3-ethylurea?

The InChIKey is DJNXLSALYANKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42BrN3O2/c1-4-28-26(31)29-23-7-5-20(6-8-23)11-14-30-15-12-21(13-16-30)17-22-18-24(32-19(2)3)9-10-25(22)27/h9-10,18-21,23H,4-8,11-17H2,1-3H3,(H2,28,29,31).

What are the key properties of 1-[4-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-3-ethylurea?

1-[4-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-3-ethylurea has a molecular weight of 508.55 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-3-ethylurea is sourced from PubChem (CID 23030127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).