(2S)-1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol

C24H35N3O3 — CID 12941066

IUPAC(2S)-1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@H](O)COc1ccc(OCCN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C24H35N3O3/c1-20(2)25-18-22(28)19-30-24-10-8-23(9-11-24)29-17-16-26-12-14-27(15-13-26)21-6-4-3-5-7-21/h3-11,20,22,25,28H,12-19H2,1-2H3/t22-/m0/s1
InChIKeySWEJBCLKZFYKJU-QFIPXVFZSA-N
MW413.56 g/mol
LogP2.63
Rot. Bonds11

About (2S)-1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol

(2S)-1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 12941066) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is (2S)-1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID12941066
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Name(2S)-1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@H](O)COc1ccc(OCCN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C24H35N3O3/c1-20(2)25-18-22(28)19-30-24-10-8-23(9-11-24)29-17-16-26-12-14-27(15-13-26)21-6-4-3-5-7-21/h3-11,20,22,25,28H,12-19H2,1-2H3/t22-/m0/s1
InChIKeySWEJBCLKZFYKJU-QFIPXVFZSA-N
XLogP2.63
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol with MolForge

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Related Compounds

(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol
CID 12941089
bis((Z)-but-2-enedioic acid);(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol
CID 12941090
(2R)-1-(4-morpholin-4-ylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 125487728
(E)-but-2-enedioic acid;(2S)-1-[2-[6-(4-phenylpiperazin-1-yl)hexoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 12941102
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol
CID 4234342
1-phenyl-4-[2-(4-phenylphenoxy)ethyl]piperazine
CID 94036722
1-(4-bromophenoxy)-4-(4-phenylpiperazin-1-yl)butan-2-ol
CID 14422879
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
4-[2-(4-phenylpiperazin-1-yl)ethoxy]aniline
CID 15573951
1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]ethanone
CID 39201900

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of (2S)-1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 12941066) is (2S)-1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for (2S)-1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol is CC(C)NC[C@H](O)COc1ccc(OCCN2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of (2S)-1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is SWEJBCLKZFYKJU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-20(2)25-18-22(28)19-30-24-10-8-23(9-11-24)29-17-16-26-12-14-27(15-13-26)21-6-4-3-5-7-21/h3-11,20,22,25,28H,12-19H2,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
(2S)-1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 413.56 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 12941066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).