1-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy]butyl]-4-(2-methoxyphenyl)piperazine

C25H30Cl2N4O2 — CID 44538453

IUPAC1-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy]butyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc(Cn3cnc(Cl)c3Cl)cc2)CC1
InChIInChI=1S/C25H30Cl2N4O2/c1-32-23-7-3-2-6-22(23)30-15-13-29(14-16-30)12-4-5-17-33-21-10-8-20(9-11-21)18-31-19-28-24(26)25(31)27/h2-3,6-11,19H,4-5,12-18H2,1H3
InChIKeyRJMGVVDGDWBNIQ-UHFFFAOYSA-N
MW489.45 g/mol
LogP5.23
Rot. Bonds10

About 1-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy]butyl]-4-(2-methoxyphenyl)piperazine

1-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy]butyl]-4-(2-methoxyphenyl)piperazine (PubChem CID 44538453) has the molecular formula C25H30Cl2N4O2 and a molecular weight of 489.45 g/mol. Its IUPAC name is 1-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy]butyl]-4-(2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy]butyl]-4-(2-methoxyphenyl)piperazine
PubChem CID44538453
Molecular FormulaC25H30Cl2N4O2
Molecular Weight489.45 g/mol
Exact Mass488.17
IUPAC Name1-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy]butyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc(Cn3cnc(Cl)c3Cl)cc2)CC1
InChIInChI=1S/C25H30Cl2N4O2/c1-32-23-7-3-2-6-22(23)30-15-13-29(14-16-30)12-4-5-17-33-21-10-8-20(9-11-21)18-31-19-28-24(26)25(31)27/h2-3,6-11,19H,4-5,12-18H2,1H3
InChIKeyRJMGVVDGDWBNIQ-UHFFFAOYSA-N
XLogP5.23
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)-4-[4-[4-(tetrazol-2-ylmethyl)phenoxy]butyl]piperazine
CID 44538141
1-(2-methoxyphenyl)-4-[4-[4-[(5-methyltetrazol-1-yl)methyl]phenoxy]butyl]piperazine
CID 44538353
[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanamine
CID 139749924
1-(2-methoxyphenyl)-4-[4-[4-[2-(5-methyltetrazol-5-yl)ethyl]phenoxy]butyl]piperazine
CID 66909941
1-(2-methoxyphenyl)-4-[3-(4-phenylmethoxyphenoxy)propyl]piperazine
CID 139690645
1-[4-[4-[2-(1,3-dihydrotetrazol-2-yl)ethyl]phenoxy]butyl]-4-(2-methoxyphenyl)piperazine
CID 143901767
2-[2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-1,3,4-thiadiazole
CID 58269751
3-[[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-1,1-dimethylurea
CID 44538852
2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione
CID 10323108
[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]phenyl]methyl carbamate
CID 44538760
N-amino-N-[2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]methanimidamide
CID 143901770
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2-methyl-1,3-benzothiazole
CID 146025612

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy]butyl]-4-(2-methoxyphenyl)piperazine?
The IUPAC name of 1-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy]butyl]-4-(2-methoxyphenyl)piperazine (CID 44538453) is 1-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy]butyl]-4-(2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy]butyl]-4-(2-methoxyphenyl)piperazine?
The canonical SMILES for 1-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy]butyl]-4-(2-methoxyphenyl)piperazine is COc1ccccc1N1CCN(CCCCOc2ccc(Cn3cnc(Cl)c3Cl)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy]butyl]-4-(2-methoxyphenyl)piperazine?
The InChIKey is RJMGVVDGDWBNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N4O2/c1-32-23-7-3-2-6-22(23)30-15-13-29(14-16-30)12-4-5-17-33-21-10-8-20(9-11-21)18-31-19-28-24(26)25(31)27/h2-3,6-11,19H,4-5,12-18H2,1H3.
What are the key properties of 1-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy]butyl]-4-(2-methoxyphenyl)piperazine?
1-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy]butyl]-4-(2-methoxyphenyl)piperazine has a molecular weight of 489.45 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy]butyl]-4-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 44538453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).