bis((Z)-but-2-enedioic acid);(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol

C33H45N3O11 — CID 12941090

IUPACbis((Z)-but-2-enedioic acid);(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.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C25H37N3O3.2C4H4O4/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;2*5-3(6)1-2-4(7)8/h4-12,22,26,29H,13-20H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-/t22-;;/m0../s1
InChIKeyNCJUGGFPENJIKE-JGUGLKNZSA-N
MW659.73 g/mol
LogP2.44
Rot. Bonds14

About bis((Z)-but-2-enedioic acid);(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol

bis((Z)-but-2-enedioic acid);(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol (PubChem CID 12941090) has the molecular formula C33H45N3O11 and a molecular weight of 659.73 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol
PubChem CID12941090
Molecular FormulaC33H45N3O11
Molecular Weight659.73 g/mol
Exact Mass659.31
IUPAC Namebis((Z)-but-2-enedioic acid);(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.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C25H37N3O3.2C4H4O4/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;2*5-3(6)1-2-4(7)8/h4-12,22,26,29H,13-20H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-/t22-;;/m0../s1
InChIKeyNCJUGGFPENJIKE-JGUGLKNZSA-N
XLogP2.44
TPSA206.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.73
LogP ≤ 52.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis((Z)-but-2-enedioic acid);(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

(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol
CID 12941089
(2S)-1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 12941066
(E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol)
CID 6446626
(E)-but-2-enedioic acid;(2S)-1-[2-[6-(4-phenylpiperazin-1-yl)hexoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 12941102
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221
1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]ethanone
CID 39201900
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-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 7060493
ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate
CID 46664174
N-[4-(3-chloro-2-hydroxypropoxy)phenyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 12941098

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol?
The IUPAC name of bis((Z)-but-2-enedioic acid);(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol (CID 12941090) is bis((Z)-but-2-enedioic acid);(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol?
The canonical SMILES for bis((Z)-but-2-enedioic acid);(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.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol?
The InChIKey is NCJUGGFPENJIKE-JGUGLKNZSA-N. The full InChI is InChI=1S/C25H37N3O3.2C4H4O4/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;2*5-3(6)1-2-4(7)8/h4-12,22,26,29H,13-20H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-/t22-;;/m0../s1.
What are the key properties of bis((Z)-but-2-enedioic acid);(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol?
bis((Z)-but-2-enedioic acid);(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol has a molecular weight of 659.73 g/mol, XLogP of 2.44, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol is sourced from PubChem (CID 12941090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).