(5-chloro-2-methoxyphenyl)methyl-methyl-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium

C20H33ClN4O3+2 — CID 9137244

About (5-chloro-2-methoxyphenyl)methyl-methyl-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium

(5-chloro-2-methoxyphenyl)methyl-methyl-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium (PubChem CID 9137244) has the molecular formula C20H33ClN4O3+2 and a molecular weight of 412.96 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)methyl-methyl-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium.

Molecular Properties

• Compound Name: (5-chloro-2-methoxyphenyl)methyl-methyl-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium
• PubChem CID: 9137244
• Molecular Formula: C20H33ClN4O3+2
• Molecular Weight: 412.96 g/mol
• Exact Mass: 412.22
• IUPAC Name: (5-chloro-2-methoxyphenyl)methyl-methyl-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium
• SMILES: CCCNC(=O)C[NH+]1CCN(C(=O)C[NH+](C)Cc2cc(Cl)ccc2OC)CC1
• InChI: InChI=1S/C20H31ClN4O3/c1-4-7-22-19(26)14-24-8-10-25(11-9-24)20(27)15-23(2)13-16-12-17(21)5-6-18(16)28-3/h5-6,12H,4,7-11,13-15H2,1-3H3,(H,22,26)/p+2
• InChIKey: YKXWZIYYWVCOPF-UHFFFAOYSA-P
• XLogP: -1.38
• TPSA: 67.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.96
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)methyl-methyl-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium?

The IUPAC name of (5-chloro-2-methoxyphenyl)methyl-methyl-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium (CID 9137244) is (5-chloro-2-methoxyphenyl)methyl-methyl-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium.

What is the SMILES notation for (5-chloro-2-methoxyphenyl)methyl-methyl-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium?

The canonical SMILES for (5-chloro-2-methoxyphenyl)methyl-methyl-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium is CCCNC(=O)C[NH+]1CCN(C(=O)C[NH+](C)Cc2cc(Cl)ccc2OC)CC1.

What is the InChIKey of (5-chloro-2-methoxyphenyl)methyl-methyl-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium?

The InChIKey is YKXWZIYYWVCOPF-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H31ClN4O3/c1-4-7-22-19(26)14-24-8-10-25(11-9-24)20(27)15-23(2)13-16-12-17(21)5-6-18(16)28-3/h5-6,12H,4,7-11,13-15H2,1-3H3,(H,22,26)/p+2.

What are the key properties of (5-chloro-2-methoxyphenyl)methyl-methyl-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium?

(5-chloro-2-methoxyphenyl)methyl-methyl-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium has a molecular weight of 412.96 g/mol, XLogP of -1.38, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5-chloro-2-methoxyphenyl)methyl-methyl-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium is sourced from PubChem (CID 9137244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).