2-[4-[4-(3,4-dimethoxyphenyl)phenyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]ethanamine

C27H32FN3O2 — CID 137460082

IUPAC2-[4-[4-(3,4-dimethoxyphenyl)phenyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]ethanamine
SMILESCOc1ccc(-c2ccc(N3CCN(CCNCc4ccc(F)cc4)CC3)cc2)cc1OC
InChIInChI=1S/C27H32FN3O2/c1-32-26-12-7-23(19-27(26)33-2)22-5-10-25(11-6-22)31-17-15-30(16-18-31)14-13-29-20-21-3-8-24(28)9-4-21/h3-12,19,29H,13-18,20H2,1-2H3
InChIKeyYSFNYGISQUAESS-UHFFFAOYSA-N
MW449.57 g/mol
LogP4.42
Rot. Bonds9

About 2-[4-[4-(3,4-dimethoxyphenyl)phenyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]ethanamine

2-[4-[4-(3,4-dimethoxyphenyl)phenyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]ethanamine (PubChem CID 137460082) has the molecular formula C27H32FN3O2 and a molecular weight of 449.57 g/mol. Its IUPAC name is 2-[4-[4-(3,4-dimethoxyphenyl)phenyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[4-[4-(3,4-dimethoxyphenyl)phenyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]ethanamine
PubChem CID137460082
Molecular FormulaC27H32FN3O2
Molecular Weight449.57 g/mol
Exact Mass449.25
IUPAC Name2-[4-[4-(3,4-dimethoxyphenyl)phenyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]ethanamine
SMILESCOc1ccc(-c2ccc(N3CCN(CCNCc4ccc(F)cc4)CC3)cc2)cc1OC
InChIInChI=1S/C27H32FN3O2/c1-32-26-12-7-23(19-27(26)33-2)22-5-10-25(11-6-22)31-17-15-30(16-18-31)14-13-29-20-21-3-8-24(28)9-4-21/h3-12,19,29H,13-18,20H2,1-2H3
InChIKeyYSFNYGISQUAESS-UHFFFAOYSA-N
XLogP4.42
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.42
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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Related Compounds

2-[4-[4-(3,4-dimethoxyphenyl)phenyl]piperazin-1-yl]acetaldehyde
CID 137460118
N'-(3,4-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 42268704
2-(2,5-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
CID 78869416
1-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 15527072
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,6-dimethoxybenzamide
CID 42266552
2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 43767984
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 42267714
[1-[4-(3,4-dimethoxyphenyl)phenyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 70424100
2-(4-fluorophenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]acetamide
CID 42266374
N'-[(2,4-dimethoxyphenyl)methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 167925450
(2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 7329897
1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine
CID 134844665

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,4-dimethoxyphenyl)phenyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]ethanamine?
The IUPAC name of 2-[4-[4-(3,4-dimethoxyphenyl)phenyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]ethanamine (CID 137460082) is 2-[4-[4-(3,4-dimethoxyphenyl)phenyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-[4-[4-(3,4-dimethoxyphenyl)phenyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]ethanamine?
The canonical SMILES for 2-[4-[4-(3,4-dimethoxyphenyl)phenyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]ethanamine is COc1ccc(-c2ccc(N3CCN(CCNCc4ccc(F)cc4)CC3)cc2)cc1OC.
What is the InChIKey of 2-[4-[4-(3,4-dimethoxyphenyl)phenyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]ethanamine?
The InChIKey is YSFNYGISQUAESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O2/c1-32-26-12-7-23(19-27(26)33-2)22-5-10-25(11-6-22)31-17-15-30(16-18-31)14-13-29-20-21-3-8-24(28)9-4-21/h3-12,19,29H,13-18,20H2,1-2H3.
What are the key properties of 2-[4-[4-(3,4-dimethoxyphenyl)phenyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]ethanamine?
2-[4-[4-(3,4-dimethoxyphenyl)phenyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]ethanamine has a molecular weight of 449.57 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,4-dimethoxyphenyl)phenyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 137460082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).