1-(2-methoxyphenyl)-4-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)butyl]piperazine

C26H36N2O2 — CID 10070045

IUPAC1-(2-methoxyphenyl)-4-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)butyl]piperazine
SMILESCOc1ccc2c(c1)C(CCCCN1CCN(c3ccccc3OC)CC1)CCC2
InChIInChI=1S/C26H36N2O2/c1-29-23-14-13-22-10-7-9-21(24(22)20-23)8-5-6-15-27-16-18-28(19-17-27)25-11-3-4-12-26(25)30-2/h3-4,11-14,20-21H,5-10,15-19H2,1-2H3
InChIKeyOKYMMNZLKVUQRW-UHFFFAOYSA-N
MW408.59 g/mol
LogP5.12
Rot. Bonds8

About 1-(2-methoxyphenyl)-4-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)butyl]piperazine

1-(2-methoxyphenyl)-4-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)butyl]piperazine (PubChem CID 10070045) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)butyl]piperazine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)butyl]piperazine
PubChem CID10070045
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Name1-(2-methoxyphenyl)-4-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)butyl]piperazine
SMILESCOc1ccc2c(c1)C(CCCCN1CCN(c3ccccc3OC)CC1)CCC2
InChIInChI=1S/C26H36N2O2/c1-29-23-14-13-22-10-7-9-21(24(22)20-23)8-5-6-15-27-16-18-28(19-17-27)25-11-3-4-12-26(25)30-2/h3-4,11-14,20-21H,5-10,15-19H2,1-2H3
InChIKeyOKYMMNZLKVUQRW-UHFFFAOYSA-N
XLogP5.12
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 55.12
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 1-(2-methoxyphenyl)-4-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)butyl]piperazine?
The IUPAC name of 1-(2-methoxyphenyl)-4-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)butyl]piperazine (CID 10070045) is 1-(2-methoxyphenyl)-4-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)butyl]piperazine.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)butyl]piperazine?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)butyl]piperazine is COc1ccc2c(c1)C(CCCCN1CCN(c3ccccc3OC)CC1)CCC2.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)butyl]piperazine?
The InChIKey is OKYMMNZLKVUQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-29-23-14-13-22-10-7-9-21(24(22)20-23)8-5-6-15-27-16-18-28(19-17-27)25-11-3-4-12-26(25)30-2/h3-4,11-14,20-21H,5-10,15-19H2,1-2H3.
What are the key properties of 1-(2-methoxyphenyl)-4-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)butyl]piperazine?
1-(2-methoxyphenyl)-4-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)butyl]piperazine has a molecular weight of 408.59 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)butyl]piperazine is sourced from PubChem (CID 10070045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).