3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-3-azabicyclo[3.2.2]nonane

C25H33N3O — CID 57317137

IUPAC3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-3-azabicyclo[3.2.2]nonane
SMILESCOc1ccccc1N1CCN(c2ccc(N3CC4CCC(CC4)C3)cc2)CC1
InChIInChI=1S/C25H33N3O/c1-29-25-5-3-2-4-24(25)27-16-14-26(15-17-27)22-10-12-23(13-11-22)28-18-20-6-7-21(19-28)9-8-20/h2-5,10-13,20-21H,6-9,14-19H2,1H3
InChIKeyGEEIBYVDQWXYRN-UHFFFAOYSA-N
MW391.56 g/mol
LogP4.65
Rot. Bonds4

About 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-3-azabicyclo[3.2.2]nonane

3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-3-azabicyclo[3.2.2]nonane (PubChem CID 57317137) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-3-azabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-3-azabicyclo[3.2.2]nonane
PubChem CID57317137
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-3-azabicyclo[3.2.2]nonane
SMILESCOc1ccccc1N1CCN(c2ccc(N3CC4CCC(CC4)C3)cc2)CC1
InChIInChI=1S/C25H33N3O/c1-29-25-5-3-2-4-24(25)27-16-14-26(15-17-27)22-10-12-23(13-11-22)28-18-20-6-7-21(19-28)9-8-20/h2-5,10-13,20-21H,6-9,14-19H2,1H3
InChIKeyGEEIBYVDQWXYRN-UHFFFAOYSA-N
XLogP4.65
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]acetamide
CID 44590474
1-(2-methoxyphenyl)piperidin-4-amine
CID 24708477
1-(2-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]piperazine
CID 124636506
1-(cyclopropylmethyl)-4-(2-methoxyphenyl)piperazine
CID 13035986
16-(2-methoxyphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 86134682
1-(2-methoxyphenyl)-4-nitrosopiperazine
CID 154814146
1-ethynyl-4-(2-methoxyphenyl)piperazine
CID 67760707
1-[4-(dimethylsulfamoylamino)phenyl]-4-(2-methoxyphenyl)piperazine
CID 112984492
4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexan-1-amine
CID 10708578
1-(2-methoxyphenyl)-4-[(1S,3R)-3-methylcyclopentyl]piperazine
CID 782078
1-[(3R)-1-cyclobutylpiperidin-3-yl]-4-(2-methoxyphenyl)piperazine
CID 92709243
1-(chloromethyl)-4-(2-methoxyphenyl)piperazine
CID 19434771

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-3-azabicyclo[3.2.2]nonane?
The IUPAC name of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-3-azabicyclo[3.2.2]nonane (CID 57317137) is 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-3-azabicyclo[3.2.2]nonane.
What is the SMILES notation for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-3-azabicyclo[3.2.2]nonane?
The canonical SMILES for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-3-azabicyclo[3.2.2]nonane is COc1ccccc1N1CCN(c2ccc(N3CC4CCC(CC4)C3)cc2)CC1.
What is the InChIKey of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-3-azabicyclo[3.2.2]nonane?
The InChIKey is GEEIBYVDQWXYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O/c1-29-25-5-3-2-4-24(25)27-16-14-26(15-17-27)22-10-12-23(13-11-22)28-18-20-6-7-21(19-28)9-8-20/h2-5,10-13,20-21H,6-9,14-19H2,1H3.
What are the key properties of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-3-azabicyclo[3.2.2]nonane?
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-3-azabicyclo[3.2.2]nonane has a molecular weight of 391.56 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-3-azabicyclo[3.2.2]nonane is sourced from PubChem (CID 57317137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).