tert-butyl N-[1-[4-chloro-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]piperidin-3-yl]carbamate

C24H39ClN4O2 — CID 170864069

About tert-butyl N-[1-[4-chloro-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[4-chloro-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]piperidin-3-yl]carbamate (PubChem CID 170864069) has the molecular formula C24H39ClN4O2 and a molecular weight of 451.06 g/mol. Its IUPAC name is tert-butyl N-[1-[4-chloro-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-chloro-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]piperidin-3-yl]carbamate
• PubChem CID: 170864069
• Molecular Formula: C24H39ClN4O2
• Molecular Weight: 451.06 g/mol
• Exact Mass: 450.28
• IUPAC Name: tert-butyl N-[1-[4-chloro-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]piperidin-3-yl]carbamate
• SMILES: CN1CCN(CCCc2cc(Cl)ccc2N2CCCC(NC(=O)OC(C)(C)C)C2)CC1
• InChI: InChI=1S/C24H39ClN4O2/c1-24(2,3)31-23(30)26-21-8-6-12-29(18-21)22-10-9-20(25)17-19(22)7-5-11-28-15-13-27(4)14-16-28/h9-10,17,21H,5-8,11-16,18H2,1-4H3,(H,26,30)
• InChIKey: ZIXKZLKQJHGSHB-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 48.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.06
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-chloro-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-chloro-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]piperidin-3-yl]carbamate (CID 170864069) is tert-butyl N-[1-[4-chloro-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-chloro-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-chloro-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]piperidin-3-yl]carbamate is CN1CCN(CCCc2cc(Cl)ccc2N2CCCC(NC(=O)OC(C)(C)C)C2)CC1.

What is the InChIKey of tert-butyl N-[1-[4-chloro-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]piperidin-3-yl]carbamate?

The InChIKey is ZIXKZLKQJHGSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39ClN4O2/c1-24(2,3)31-23(30)26-21-8-6-12-29(18-21)22-10-9-20(25)17-19(22)7-5-11-28-15-13-27(4)14-16-28/h9-10,17,21H,5-8,11-16,18H2,1-4H3,(H,26,30).

What are the key properties of tert-butyl N-[1-[4-chloro-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[4-chloro-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]piperidin-3-yl]carbamate has a molecular weight of 451.06 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-chloro-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 170864069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).