1-[3-(5-chloro-2-methyl-3-piperazin-1-ylphenoxy)propyl]-4-methylpiperazine

C19H31ClN4O — CID 69246678

IUPAC1-[3-(5-chloro-2-methyl-3-piperazin-1-ylphenoxy)propyl]-4-methylpiperazine
SMILESCc1c(OCCCN2CCN(C)CC2)cc(Cl)cc1N1CCNCC1
InChIInChI=1S/C19H31ClN4O/c1-16-18(24-7-4-21-5-8-24)14-17(20)15-19(16)25-13-3-6-23-11-9-22(2)10-12-23/h14-15,21H,3-13H2,1-2H3
InChIKeySVQBXJZDAGXPOT-UHFFFAOYSA-N
MW366.94 g/mol
LogP2.07
Rot. Bonds6

About 1-[3-(5-chloro-2-methyl-3-piperazin-1-ylphenoxy)propyl]-4-methylpiperazine

1-[3-(5-chloro-2-methyl-3-piperazin-1-ylphenoxy)propyl]-4-methylpiperazine (PubChem CID 69246678) has the molecular formula C19H31ClN4O and a molecular weight of 366.94 g/mol. Its IUPAC name is 1-[3-(5-chloro-2-methyl-3-piperazin-1-ylphenoxy)propyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[3-(5-chloro-2-methyl-3-piperazin-1-ylphenoxy)propyl]-4-methylpiperazine
PubChem CID69246678
Molecular FormulaC19H31ClN4O
Molecular Weight366.94 g/mol
Exact Mass366.22
IUPAC Name1-[3-(5-chloro-2-methyl-3-piperazin-1-ylphenoxy)propyl]-4-methylpiperazine
SMILESCc1c(OCCCN2CCN(C)CC2)cc(Cl)cc1N1CCNCC1
InChIInChI=1S/C19H31ClN4O/c1-16-18(24-7-4-21-5-8-24)14-17(20)15-19(16)25-13-3-6-23-11-9-22(2)10-12-23/h14-15,21H,3-13H2,1-2H3
InChIKeySVQBXJZDAGXPOT-UHFFFAOYSA-N
XLogP2.07
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.94
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-2-methyl-3-piperazin-1-ylphenoxy)propyl]-4-methylpiperazine?
The IUPAC name of 1-[3-(5-chloro-2-methyl-3-piperazin-1-ylphenoxy)propyl]-4-methylpiperazine (CID 69246678) is 1-[3-(5-chloro-2-methyl-3-piperazin-1-ylphenoxy)propyl]-4-methylpiperazine.
What is the SMILES notation for 1-[3-(5-chloro-2-methyl-3-piperazin-1-ylphenoxy)propyl]-4-methylpiperazine?
The canonical SMILES for 1-[3-(5-chloro-2-methyl-3-piperazin-1-ylphenoxy)propyl]-4-methylpiperazine is Cc1c(OCCCN2CCN(C)CC2)cc(Cl)cc1N1CCNCC1.
What is the InChIKey of 1-[3-(5-chloro-2-methyl-3-piperazin-1-ylphenoxy)propyl]-4-methylpiperazine?
The InChIKey is SVQBXJZDAGXPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN4O/c1-16-18(24-7-4-21-5-8-24)14-17(20)15-19(16)25-13-3-6-23-11-9-22(2)10-12-23/h14-15,21H,3-13H2,1-2H3.
What are the key properties of 1-[3-(5-chloro-2-methyl-3-piperazin-1-ylphenoxy)propyl]-4-methylpiperazine?
1-[3-(5-chloro-2-methyl-3-piperazin-1-ylphenoxy)propyl]-4-methylpiperazine has a molecular weight of 366.94 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chloro-2-methyl-3-piperazin-1-ylphenoxy)propyl]-4-methylpiperazine is sourced from PubChem (CID 69246678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).