2-[4-[1-[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]ethyl]piperazin-1-yl]ethanol

C26H37N3O2 — CID 126675756

IUPAC2-[4-[1-[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]ethyl]piperazin-1-yl]ethanol
SMILESCC(c1ccc(-c2ccc(COC3CCN(C)C3)cc2)cc1)N1CCN(CCO)CC1
InChIInChI=1S/C26H37N3O2/c1-21(29-15-13-28(14-16-29)17-18-30)23-7-9-25(10-8-23)24-5-3-22(4-6-24)20-31-26-11-12-27(2)19-26/h3-10,21,26,30H,11-20H2,1-2H3
InChIKeyBHXCKQJWVHTUBQ-UHFFFAOYSA-N
MW423.60 g/mol
LogP3.25
Rot. Bonds8

About 2-[4-[1-[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]ethyl]piperazin-1-yl]ethanol

2-[4-[1-[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]ethyl]piperazin-1-yl]ethanol (PubChem CID 126675756) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is 2-[4-[1-[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]ethyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[1-[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]ethyl]piperazin-1-yl]ethanol
PubChem CID126675756
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC Name2-[4-[1-[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]ethyl]piperazin-1-yl]ethanol
SMILESCC(c1ccc(-c2ccc(COC3CCN(C)C3)cc2)cc1)N1CCN(CCO)CC1
InChIInChI=1S/C26H37N3O2/c1-21(29-15-13-28(14-16-29)17-18-30)23-7-9-25(10-8-23)24-5-3-22(4-6-24)20-31-26-11-12-27(2)19-26/h3-10,21,26,30H,11-20H2,1-2H3
InChIKeyBHXCKQJWVHTUBQ-UHFFFAOYSA-N
XLogP3.25
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]ethyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[1-[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]ethyl]piperazin-1-yl]ethanol (CID 126675756) is 2-[4-[1-[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]ethyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[1-[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]ethyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[1-[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]ethyl]piperazin-1-yl]ethanol is CC(c1ccc(-c2ccc(COC3CCN(C)C3)cc2)cc1)N1CCN(CCO)CC1.
What is the InChIKey of 2-[4-[1-[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]ethyl]piperazin-1-yl]ethanol?
The InChIKey is BHXCKQJWVHTUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-21(29-15-13-28(14-16-29)17-18-30)23-7-9-25(10-8-23)24-5-3-22(4-6-24)20-31-26-11-12-27(2)19-26/h3-10,21,26,30H,11-20H2,1-2H3.
What are the key properties of 2-[4-[1-[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]ethyl]piperazin-1-yl]ethanol?
2-[4-[1-[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]ethyl]piperazin-1-yl]ethanol has a molecular weight of 423.60 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]ethyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 126675756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).