3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(3-methoxypropyl)quinoxalin-2-amine

C23H27Cl2N5O — CID 90039415

IUPAC3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(3-methoxypropyl)quinoxalin-2-amine
SMILESCOCCCNc1nc2ccccc2nc1N1CCN(Cc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C23H27Cl2N5O/c1-31-14-4-9-26-22-23(28-21-6-3-2-5-20(21)27-22)30-12-10-29(11-13-30)16-17-15-18(24)7-8-19(17)25/h2-3,5-8,15H,4,9-14,16H2,1H3,(H,26,27)
InChIKeyMLQCFXZOYASPKM-UHFFFAOYSA-N
MW460.41 g/mol
LogP4.71
Rot. Bonds8

About 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(3-methoxypropyl)quinoxalin-2-amine

3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(3-methoxypropyl)quinoxalin-2-amine (PubChem CID 90039415) has the molecular formula C23H27Cl2N5O and a molecular weight of 460.41 g/mol. Its IUPAC name is 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(3-methoxypropyl)quinoxalin-2-amine.

Molecular Properties

Compound Name3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(3-methoxypropyl)quinoxalin-2-amine
PubChem CID90039415
Molecular FormulaC23H27Cl2N5O
Molecular Weight460.41 g/mol
Exact Mass459.16
IUPAC Name3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(3-methoxypropyl)quinoxalin-2-amine
SMILESCOCCCNc1nc2ccccc2nc1N1CCN(Cc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C23H27Cl2N5O/c1-31-14-4-9-26-22-23(28-21-6-3-2-5-20(21)27-22)30-12-10-29(11-13-30)16-17-15-18(24)7-8-19(17)25/h2-3,5-8,15H,4,9-14,16H2,1H3,(H,26,27)
InChIKeyMLQCFXZOYASPKM-UHFFFAOYSA-N
XLogP4.71
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(3-methoxypropyl)quinoxalin-2-amine?
The IUPAC name of 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(3-methoxypropyl)quinoxalin-2-amine (CID 90039415) is 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(3-methoxypropyl)quinoxalin-2-amine.
What is the SMILES notation for 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(3-methoxypropyl)quinoxalin-2-amine?
The canonical SMILES for 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(3-methoxypropyl)quinoxalin-2-amine is COCCCNc1nc2ccccc2nc1N1CCN(Cc2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(3-methoxypropyl)quinoxalin-2-amine?
The InChIKey is MLQCFXZOYASPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N5O/c1-31-14-4-9-26-22-23(28-21-6-3-2-5-20(21)27-22)30-12-10-29(11-13-30)16-17-15-18(24)7-8-19(17)25/h2-3,5-8,15H,4,9-14,16H2,1H3,(H,26,27).
What are the key properties of 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(3-methoxypropyl)quinoxalin-2-amine?
3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(3-methoxypropyl)quinoxalin-2-amine has a molecular weight of 460.41 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(3-methoxypropyl)quinoxalin-2-amine is sourced from PubChem (CID 90039415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).