1-(3-chloro-2-fluorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol

C29H35ClFN3O2 — CID 44522787

IUPAC1-(3-chloro-2-fluorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol
SMILESCC(Cc1ccc(OCCN2CCN(c3ccccc3)CC2)cc1)NCC(O)c1cccc(Cl)c1F
InChIInChI=1S/C29H35ClFN3O2/c1-22(32-21-28(35)26-8-5-9-27(30)29(26)31)20-23-10-12-25(13-11-23)36-19-18-33-14-16-34(17-15-33)24-6-3-2-4-7-24/h2-13,22,28,32,35H,14-21H2,1H3
InChIKeyRJQWMXDVHDLGRC-UHFFFAOYSA-N
MW512.07 g/mol
LogP4.93
Rot. Bonds11

About 1-(3-chloro-2-fluorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol

1-(3-chloro-2-fluorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol (PubChem CID 44522787) has the molecular formula C29H35ClFN3O2 and a molecular weight of 512.07 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol
PubChem CID44522787
Molecular FormulaC29H35ClFN3O2
Molecular Weight512.07 g/mol
Exact Mass511.24
IUPAC Name1-(3-chloro-2-fluorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol
SMILESCC(Cc1ccc(OCCN2CCN(c3ccccc3)CC2)cc1)NCC(O)c1cccc(Cl)c1F
InChIInChI=1S/C29H35ClFN3O2/c1-22(32-21-28(35)26-8-5-9-27(30)29(26)31)20-23-10-12-25(13-11-23)36-19-18-33-14-16-34(17-15-33)24-6-3-2-4-7-24/h2-13,22,28,32,35H,14-21H2,1H3
InChIKeyRJQWMXDVHDLGRC-UHFFFAOYSA-N
XLogP4.93
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.07
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3-chloro-2-fluorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol with MolForge

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Related Compounds

1-(3-chlorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol
CID 70515329
(2S)-1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 12941066
2-[1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrate;dihydrochloride
CID 70468581
(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol
CID 12941089
1-phenyl-4-[2-(4-phenylphenoxy)ethyl]piperazine
CID 94036722
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[3-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]propoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
CID 44522840
4-[2-(4-phenylpiperazin-1-yl)ethoxy]aniline
CID 15573951
1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]ethanone
CID 39201900
bis((Z)-but-2-enedioic acid);(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol
CID 12941090
1-[(4-ethoxyphenyl)methyl]-4-phenylpiperazine
CID 763918
1-(3-chloro-2-fluorophenyl)-2-(4-ethylphenyl)ethanol
CID 64712768
(2R)-1-(4-ethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 722988

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol (CID 44522787) is 1-(3-chloro-2-fluorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol is CC(Cc1ccc(OCCN2CCN(c3ccccc3)CC2)cc1)NCC(O)c1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol?
The InChIKey is RJQWMXDVHDLGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN3O2/c1-22(32-21-28(35)26-8-5-9-27(30)29(26)31)20-23-10-12-25(13-11-23)36-19-18-33-14-16-34(17-15-33)24-6-3-2-4-7-24/h2-13,22,28,32,35H,14-21H2,1H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol?
1-(3-chloro-2-fluorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol has a molecular weight of 512.07 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol is sourced from PubChem (CID 44522787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).