2-[4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazin-1-yl]pyrimidine;hydrochloride

C26H33ClN4O2 — CID 25157256

IUPAC2-[4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazin-1-yl]pyrimidine;hydrochloride
SMILESCOc1cccc(CCc2ccccc2OCCCN2CCN(c3ncccn3)CC2)c1.Cl
InChIInChI=1S/C26H32N4O2.ClH/c1-31-24-9-4-7-22(21-24)11-12-23-8-2-3-10-25(23)32-20-6-15-29-16-18-30(19-17-29)26-27-13-5-14-28-26;/h2-5,7-10,13-14,21H,6,11-12,15-20H2,1H3;1H
InChIKeyAJYNRGRKZKUUDT-UHFFFAOYSA-N
MW469.03 g/mol
LogP4.28
Rot. Bonds10

About 2-[4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazin-1-yl]pyrimidine;hydrochloride

2-[4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazin-1-yl]pyrimidine;hydrochloride (PubChem CID 25157256) has the molecular formula C26H33ClN4O2 and a molecular weight of 469.03 g/mol. Its IUPAC name is 2-[4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazin-1-yl]pyrimidine;hydrochloride.

Molecular Properties

Compound Name2-[4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazin-1-yl]pyrimidine;hydrochloride
PubChem CID25157256
Molecular FormulaC26H33ClN4O2
Molecular Weight469.03 g/mol
Exact Mass468.23
IUPAC Name2-[4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazin-1-yl]pyrimidine;hydrochloride
SMILESCOc1cccc(CCc2ccccc2OCCCN2CCN(c3ncccn3)CC2)c1.Cl
InChIInChI=1S/C26H32N4O2.ClH/c1-31-24-9-4-7-22(21-24)11-12-23-8-2-3-10-25(23)32-20-6-15-29-16-18-30(19-17-29)26-27-13-5-14-28-26;/h2-5,7-10,13-14,21H,6,11-12,15-20H2,1H3;1H
InChIKeyAJYNRGRKZKUUDT-UHFFFAOYSA-N
XLogP4.28
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 54.28
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

2-[4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazin-1-yl]ethanol
CID 20544975
1-(2-methoxyphenyl)-4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazine
CID 25156130
1-[3-(2-benzylphenoxy)propyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 139743333
6,7-dimethoxy-2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline
CID 25156686
2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidine
CID 15896863
2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpiperidine;hydrochloride
CID 57497623
3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate
CID 87800970
2-[4-(3-methoxypropyl)piperazin-1-yl]pyrimidine
CID 171069544
3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyridine
CID 11973926
1-(2-methoxyphenyl)-4-[2-[3-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenoxy]propoxy]phenyl]ethyl]piperazine
CID 23661594
2-methoxy-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
CID 82071195
1-[3-(3-methoxyphenyl)propyl]-4-methylpiperazine
CID 170862318

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazin-1-yl]pyrimidine;hydrochloride?
The IUPAC name of 2-[4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazin-1-yl]pyrimidine;hydrochloride (CID 25157256) is 2-[4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazin-1-yl]pyrimidine;hydrochloride.
What is the SMILES notation for 2-[4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazin-1-yl]pyrimidine;hydrochloride?
The canonical SMILES for 2-[4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazin-1-yl]pyrimidine;hydrochloride is COc1cccc(CCc2ccccc2OCCCN2CCN(c3ncccn3)CC2)c1.Cl.
What is the InChIKey of 2-[4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazin-1-yl]pyrimidine;hydrochloride?
The InChIKey is AJYNRGRKZKUUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2.ClH/c1-31-24-9-4-7-22(21-24)11-12-23-8-2-3-10-25(23)32-20-6-15-29-16-18-30(19-17-29)26-27-13-5-14-28-26;/h2-5,7-10,13-14,21H,6,11-12,15-20H2,1H3;1H.
What are the key properties of 2-[4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazin-1-yl]pyrimidine;hydrochloride?
2-[4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazin-1-yl]pyrimidine;hydrochloride has a molecular weight of 469.03 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazin-1-yl]pyrimidine;hydrochloride is sourced from PubChem (CID 25157256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).