2-(benzylamino)-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]ethanol

C28H35N3O2 — CID 25176567

IUPAC2-(benzylamino)-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]ethanol
SMILESCN1CCN(CCOc2ccc(-c3ccc(C(O)CNCc4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C28H35N3O2/c1-30-15-17-31(18-16-30)19-20-33-27-13-11-25(12-14-27)24-7-9-26(10-8-24)28(32)22-29-21-23-5-3-2-4-6-23/h2-14,28-29,32H,15-22H2,1H3
InChIKeyWOSGAKAKCCHIEY-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.80
Rot. Bonds10

About 2-(benzylamino)-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]ethanol

2-(benzylamino)-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]ethanol (PubChem CID 25176567) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-(benzylamino)-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]ethanol.

Molecular Properties

Compound Name2-(benzylamino)-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]ethanol
PubChem CID25176567
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name2-(benzylamino)-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]ethanol
SMILESCN1CCN(CCOc2ccc(-c3ccc(C(O)CNCc4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C28H35N3O2/c1-30-15-17-31(18-16-30)19-20-33-27-13-11-25(12-14-27)24-7-9-26(10-8-24)28(32)22-29-21-23-5-3-2-4-6-23/h2-14,28-29,32H,15-22H2,1H3
InChIKeyWOSGAKAKCCHIEY-UHFFFAOYSA-N
XLogP3.80
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]ethanol?
The IUPAC name of 2-(benzylamino)-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]ethanol (CID 25176567) is 2-(benzylamino)-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]ethanol.
What is the SMILES notation for 2-(benzylamino)-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]ethanol?
The canonical SMILES for 2-(benzylamino)-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]ethanol is CN1CCN(CCOc2ccc(-c3ccc(C(O)CNCc4ccccc4)cc3)cc2)CC1.
What is the InChIKey of 2-(benzylamino)-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]ethanol?
The InChIKey is WOSGAKAKCCHIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-30-15-17-31(18-16-30)19-20-33-27-13-11-25(12-14-27)24-7-9-26(10-8-24)28(32)22-29-21-23-5-3-2-4-6-23/h2-14,28-29,32H,15-22H2,1H3.
What are the key properties of 2-(benzylamino)-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]ethanol?
2-(benzylamino)-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]ethanol has a molecular weight of 445.61 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]ethanol is sourced from PubChem (CID 25176567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).