methyl 3-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxylate

C25H39BrN2O3 — CID 23029234

About methyl 3-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxylate

methyl 3-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxylate (PubChem CID 23029234) has the molecular formula C25H39BrN2O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is methyl 3-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxylate
• PubChem CID: 23029234
• Molecular Formula: C25H39BrN2O3
• Molecular Weight: 495.50 g/mol
• Exact Mass: 494.21
• IUPAC Name: methyl 3-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCCC(CCCN2CCC(Cc3cc(OC(C)C)ccc3Br)CC2)C1
• InChI: InChI=1S/C25H39BrN2O3/c1-19(2)31-23-8-9-24(26)22(17-23)16-20-10-14-27(15-11-20)12-4-6-21-7-5-13-28(18-21)25(29)30-3/h8-9,17,19-21H,4-7,10-16,18H2,1-3H3
• InChIKey: HCTVUQMAOLXUNZ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.50
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxylate?

The IUPAC name of methyl 3-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxylate (CID 23029234) is methyl 3-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxylate.

What is the SMILES notation for methyl 3-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxylate?

The canonical SMILES for methyl 3-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxylate is COC(=O)N1CCCC(CCCN2CCC(Cc3cc(OC(C)C)ccc3Br)CC2)C1.

What is the InChIKey of methyl 3-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxylate?

The InChIKey is HCTVUQMAOLXUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39BrN2O3/c1-19(2)31-23-8-9-24(26)22(17-23)16-20-10-14-27(15-11-20)12-4-6-21-7-5-13-28(18-21)25(29)30-3/h8-9,17,19-21H,4-7,10-16,18H2,1-3H3.

What are the key properties of methyl 3-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxylate?

methyl 3-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxylate has a molecular weight of 495.50 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 23029234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).