1-[3-(2-benzylphenoxy)propyl]-4-[(3-methoxyphenyl)methyl]piperazine

C28H34N2O2 — CID 139743333

IUPAC1-[3-(2-benzylphenoxy)propyl]-4-[(3-methoxyphenyl)methyl]piperazine
SMILESCOc1cccc(CN2CCN(CCCOc3ccccc3Cc3ccccc3)CC2)c1
InChIInChI=1S/C28H34N2O2/c1-31-27-13-7-11-25(22-27)23-30-18-16-29(17-19-30)15-8-20-32-28-14-6-5-12-26(28)21-24-9-3-2-4-10-24/h2-7,9-14,22H,8,15-21,23H2,1H3
InChIKeyRNCKKQBOCGMILG-UHFFFAOYSA-N
MW430.59 g/mol
LogP4.87
Rot. Bonds10

About 1-[3-(2-benzylphenoxy)propyl]-4-[(3-methoxyphenyl)methyl]piperazine

1-[3-(2-benzylphenoxy)propyl]-4-[(3-methoxyphenyl)methyl]piperazine (PubChem CID 139743333) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is 1-[3-(2-benzylphenoxy)propyl]-4-[(3-methoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[3-(2-benzylphenoxy)propyl]-4-[(3-methoxyphenyl)methyl]piperazine
PubChem CID139743333
Molecular FormulaC28H34N2O2
Molecular Weight430.59 g/mol
Exact Mass430.26
IUPAC Name1-[3-(2-benzylphenoxy)propyl]-4-[(3-methoxyphenyl)methyl]piperazine
SMILESCOc1cccc(CN2CCN(CCCOc3ccccc3Cc3ccccc3)CC2)c1
InChIInChI=1S/C28H34N2O2/c1-31-27-13-7-11-25(22-27)23-30-18-16-29(17-19-30)15-8-20-32-28-14-6-5-12-26(28)21-24-9-3-2-4-10-24/h2-7,9-14,22H,8,15-21,23H2,1H3
InChIKeyRNCKKQBOCGMILG-UHFFFAOYSA-N
XLogP4.87
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.87
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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Related Compounds

1-[2-(2-benzylphenoxy)ethyl]-4-[(2,6-dimethoxyphenyl)methyl]piperazine
CID 139743298
2-[4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazin-1-yl]ethanol
CID 20544975
2-[4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazin-1-yl]pyrimidine;hydrochloride
CID 25157256
1-[3-(2-benzylphenoxy)propyl]-4-ethylpiperazine;oxalic acid
CID 2961060
1-[2-(2-benzylphenoxy)ethyl]-4-ethylpiperazine
CID 2960969
1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 23363898
3-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 43251514
1-(2-methoxyphenyl)-4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazine
CID 25156130
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
ethane;1-ethyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 166149452
6,7-dimethoxy-2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline
CID 25156686
1-[3-(3-methoxyphenoxy)propyl]-4-phenylpiperazine
CID 3050368

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-benzylphenoxy)propyl]-4-[(3-methoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[3-(2-benzylphenoxy)propyl]-4-[(3-methoxyphenyl)methyl]piperazine (CID 139743333) is 1-[3-(2-benzylphenoxy)propyl]-4-[(3-methoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[3-(2-benzylphenoxy)propyl]-4-[(3-methoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[3-(2-benzylphenoxy)propyl]-4-[(3-methoxyphenyl)methyl]piperazine is COc1cccc(CN2CCN(CCCOc3ccccc3Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-[3-(2-benzylphenoxy)propyl]-4-[(3-methoxyphenyl)methyl]piperazine?
The InChIKey is RNCKKQBOCGMILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2/c1-31-27-13-7-11-25(22-27)23-30-18-16-29(17-19-30)15-8-20-32-28-14-6-5-12-26(28)21-24-9-3-2-4-10-24/h2-7,9-14,22H,8,15-21,23H2,1H3.
What are the key properties of 1-[3-(2-benzylphenoxy)propyl]-4-[(3-methoxyphenyl)methyl]piperazine?
1-[3-(2-benzylphenoxy)propyl]-4-[(3-methoxyphenyl)methyl]piperazine has a molecular weight of 430.59 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-benzylphenoxy)propyl]-4-[(3-methoxyphenyl)methyl]piperazine is sourced from PubChem (CID 139743333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).