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

C25H37N3O3 — CID 12941089

IUPAC(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol
SMILESCC(C)(C)NC[C@H](O)COc1ccc(OCCN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C25H37N3O3/c1-25(2,3)26-19-22(29)20-31-24-11-9-23(10-12-24)30-18-17-27-13-15-28(16-14-27)21-7-5-4-6-8-21/h4-12,22,26,29H,13-20H2,1-3H3/t22-/m0/s1
InChIKeyTWXKIVDKBPBNIQ-QFIPXVFZSA-N
MW427.59 g/mol
LogP3.02
Rot. Bonds10

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

(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol (PubChem CID 12941089) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is (2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol
PubChem CID12941089
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol
SMILESCC(C)(C)NC[C@H](O)COc1ccc(OCCN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C25H37N3O3/c1-25(2,3)26-19-22(29)20-31-24-11-9-23(10-12-24)30-18-17-27-13-15-28(16-14-27)21-7-5-4-6-8-21/h4-12,22,26,29H,13-20H2,1-3H3/t22-/m0/s1
InChIKeyTWXKIVDKBPBNIQ-QFIPXVFZSA-N
XLogP3.02
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis((Z)-but-2-enedioic acid);(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol
CID 12941090
(2S)-1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 12941066
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221
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
(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
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-(4-ethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 722988
4-[2-(4-phenylpiperazin-1-yl)ethoxy]aniline
CID 15573951
1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]ethanone
CID 39201900
(2R)-1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
CID 30734616

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol (CID 12941089) is (2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol is CC(C)(C)NC[C@H](O)COc1ccc(OCCN2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of (2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol?
The InChIKey is TWXKIVDKBPBNIQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-25(2,3)26-19-22(29)20-31-24-11-9-23(10-12-24)30-18-17-27-13-15-28(16-14-27)21-7-5-4-6-8-21/h4-12,22,26,29H,13-20H2,1-3H3/t22-/m0/s1.
What are the key properties of (2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol?
(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol has a molecular weight of 427.59 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol is sourced from PubChem (CID 12941089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).