1-(2-methoxyphenyl)-4-[4-[4-[2-(5-methyltetrazol-5-yl)ethyl]phenoxy]butyl]piperazine

C25H34N6O2 — CID 66909941

IUPAC1-(2-methoxyphenyl)-4-[4-[4-[2-(5-methyltetrazol-5-yl)ethyl]phenoxy]butyl]piperazine
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc(CCC3(C)N=NN=N3)cc2)CC1
InChIInChI=1S/C25H34N6O2/c1-25(26-28-29-27-25)14-13-21-9-11-22(12-10-21)33-20-6-5-15-30-16-18-31(19-17-30)23-7-3-4-8-24(23)32-2/h3-4,7-12H,5-6,13-20H2,1-2H3
InChIKeyXATJKQJEYBVFNU-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.16
Rot. Bonds11

About 1-(2-methoxyphenyl)-4-[4-[4-[2-(5-methyltetrazol-5-yl)ethyl]phenoxy]butyl]piperazine

1-(2-methoxyphenyl)-4-[4-[4-[2-(5-methyltetrazol-5-yl)ethyl]phenoxy]butyl]piperazine (PubChem CID 66909941) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[4-[4-[2-(5-methyltetrazol-5-yl)ethyl]phenoxy]butyl]piperazine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[4-[4-[2-(5-methyltetrazol-5-yl)ethyl]phenoxy]butyl]piperazine
PubChem CID66909941
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name1-(2-methoxyphenyl)-4-[4-[4-[2-(5-methyltetrazol-5-yl)ethyl]phenoxy]butyl]piperazine
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc(CCC3(C)N=NN=N3)cc2)CC1
InChIInChI=1S/C25H34N6O2/c1-25(26-28-29-27-25)14-13-21-9-11-22(12-10-21)33-20-6-5-15-30-16-18-31(19-17-30)23-7-3-4-8-24(23)32-2/h3-4,7-12H,5-6,13-20H2,1-2H3
InChIKeyXATJKQJEYBVFNU-UHFFFAOYSA-N
XLogP5.16
TPSA74.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanamine
CID 139749924
1-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy]butyl]-4-(2-methoxyphenyl)piperazine
CID 44538453
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
1-(2-methoxyphenyl)-4-[3-(4-phenylmethoxyphenoxy)propyl]piperazine
CID 139690645
N-amino-N-[2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]methanimidamide
CID 143901770
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
3-iodo-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine
CID 25072630

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[4-[4-[2-(5-methyltetrazol-5-yl)ethyl]phenoxy]butyl]piperazine?
The IUPAC name of 1-(2-methoxyphenyl)-4-[4-[4-[2-(5-methyltetrazol-5-yl)ethyl]phenoxy]butyl]piperazine (CID 66909941) is 1-(2-methoxyphenyl)-4-[4-[4-[2-(5-methyltetrazol-5-yl)ethyl]phenoxy]butyl]piperazine.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[4-[4-[2-(5-methyltetrazol-5-yl)ethyl]phenoxy]butyl]piperazine?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[4-[4-[2-(5-methyltetrazol-5-yl)ethyl]phenoxy]butyl]piperazine is COc1ccccc1N1CCN(CCCCOc2ccc(CCC3(C)N=NN=N3)cc2)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[4-[4-[2-(5-methyltetrazol-5-yl)ethyl]phenoxy]butyl]piperazine?
The InChIKey is XATJKQJEYBVFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-25(26-28-29-27-25)14-13-21-9-11-22(12-10-21)33-20-6-5-15-30-16-18-31(19-17-30)23-7-3-4-8-24(23)32-2/h3-4,7-12H,5-6,13-20H2,1-2H3.
What are the key properties of 1-(2-methoxyphenyl)-4-[4-[4-[2-(5-methyltetrazol-5-yl)ethyl]phenoxy]butyl]piperazine?
1-(2-methoxyphenyl)-4-[4-[4-[2-(5-methyltetrazol-5-yl)ethyl]phenoxy]butyl]piperazine has a molecular weight of 450.59 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[4-[4-[2-(5-methyltetrazol-5-yl)ethyl]phenoxy]butyl]piperazine is sourced from PubChem (CID 66909941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).