2-[4-[2-fluoro-4-(3-methoxypropyl)phenyl]piperazin-1-yl]-N,N-dimethylethanamine

C18H30FN3O — CID 58658832

IUPAC2-[4-[2-fluoro-4-(3-methoxypropyl)phenyl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCOCCCc1ccc(N2CCN(CCN(C)C)CC2)c(F)c1
InChIInChI=1S/C18H30FN3O/c1-20(2)8-9-21-10-12-22(13-11-21)18-7-6-16(15-17(18)19)5-4-14-23-3/h6-7,15H,4-5,8-14H2,1-3H3
InChIKeyGXEVNSSPUJKVMB-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.09
Rot. Bonds8

About 2-[4-[2-fluoro-4-(3-methoxypropyl)phenyl]piperazin-1-yl]-N,N-dimethylethanamine

2-[4-[2-fluoro-4-(3-methoxypropyl)phenyl]piperazin-1-yl]-N,N-dimethylethanamine (PubChem CID 58658832) has the molecular formula C18H30FN3O and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-[4-[2-fluoro-4-(3-methoxypropyl)phenyl]piperazin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[2-fluoro-4-(3-methoxypropyl)phenyl]piperazin-1-yl]-N,N-dimethylethanamine
PubChem CID58658832
Molecular FormulaC18H30FN3O
Molecular Weight323.46 g/mol
Exact Mass323.24
IUPAC Name2-[4-[2-fluoro-4-(3-methoxypropyl)phenyl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCOCCCc1ccc(N2CCN(CCN(C)C)CC2)c(F)c1
InChIInChI=1S/C18H30FN3O/c1-20(2)8-9-21-10-12-22(13-11-21)18-7-6-16(15-17(18)19)5-4-14-23-3/h6-7,15H,4-5,8-14H2,1-3H3
InChIKeyGXEVNSSPUJKVMB-UHFFFAOYSA-N
XLogP2.09
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[4-[2-fluoro-4-(3-methoxypropyl)phenyl]piperazin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[2-fluoro-4-(3-methoxypropyl)phenyl]piperazin-1-yl]-N,N-dimethylethanamine (CID 58658832) is 2-[4-[2-fluoro-4-(3-methoxypropyl)phenyl]piperazin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[2-fluoro-4-(3-methoxypropyl)phenyl]piperazin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[2-fluoro-4-(3-methoxypropyl)phenyl]piperazin-1-yl]-N,N-dimethylethanamine is COCCCc1ccc(N2CCN(CCN(C)C)CC2)c(F)c1.
What is the InChIKey of 2-[4-[2-fluoro-4-(3-methoxypropyl)phenyl]piperazin-1-yl]-N,N-dimethylethanamine?
The InChIKey is GXEVNSSPUJKVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN3O/c1-20(2)8-9-21-10-12-22(13-11-21)18-7-6-16(15-17(18)19)5-4-14-23-3/h6-7,15H,4-5,8-14H2,1-3H3.
What are the key properties of 2-[4-[2-fluoro-4-(3-methoxypropyl)phenyl]piperazin-1-yl]-N,N-dimethylethanamine?
2-[4-[2-fluoro-4-(3-methoxypropyl)phenyl]piperazin-1-yl]-N,N-dimethylethanamine has a molecular weight of 323.46 g/mol, XLogP of 2.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-fluoro-4-(3-methoxypropyl)phenyl]piperazin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 58658832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).