(E)-but-2-enedioic acid;(2S)-1-[2-[6-(4-phenylpiperazin-1-yl)hexoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol

C32H47N3O7 — CID 12941102

IUPAC(E)-but-2-enedioic acid;(2S)-1-[2-[6-(4-phenylpiperazin-1-yl)hexoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@H](O)COc1ccccc1OCCCCCCN1CCN(c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C28H43N3O3.C4H4O4/c1-24(2)29-22-26(32)23-34-28-15-9-8-14-27(28)33-21-11-4-3-10-16-30-17-19-31(20-18-30)25-12-6-5-7-13-25;5-3(6)1-2-4(7)8/h5-9,12-15,24,26,29,32H,3-4,10-11,16-23H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t26-;/m0./s1
InChIKeyRFKKIOYVJQDSJT-PAYPZWQNSA-N
MW585.74 g/mol
LogP3.90
Rot. Bonds17

About (E)-but-2-enedioic acid;(2S)-1-[2-[6-(4-phenylpiperazin-1-yl)hexoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol

(E)-but-2-enedioic acid;(2S)-1-[2-[6-(4-phenylpiperazin-1-yl)hexoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 12941102) has the molecular formula C32H47N3O7 and a molecular weight of 585.74 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(2S)-1-[2-[6-(4-phenylpiperazin-1-yl)hexoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(2S)-1-[2-[6-(4-phenylpiperazin-1-yl)hexoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID12941102
Molecular FormulaC32H47N3O7
Molecular Weight585.74 g/mol
Exact Mass585.34
IUPAC Name(E)-but-2-enedioic acid;(2S)-1-[2-[6-(4-phenylpiperazin-1-yl)hexoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@H](O)COc1ccccc1OCCCCCCN1CCN(c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C28H43N3O3.C4H4O4/c1-24(2)29-22-26(32)23-34-28-15-9-8-14-27(28)33-21-11-4-3-10-16-30-17-19-31(20-18-30)25-12-6-5-7-13-25;5-3(6)1-2-4(7)8/h5-9,12-15,24,26,29,32H,3-4,10-11,16-23H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t26-;/m0./s1
InChIKeyRFKKIOYVJQDSJT-PAYPZWQNSA-N
XLogP3.90
TPSA131.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.74
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 12941066
bis((Z)-but-2-enedioic acid);(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol
CID 12941090
(E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 6443036
6-[2-(2-hydroxypropoxy)phenoxy]-1-(4-phenylpiperazin-1-yl)hexan-1-one;N-propan-2-ylmethanesulfonamide
CID 20535147
1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone
CID 18925
1-(2-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 13208810
(Z)-but-2-enedioic acid;1-phenylmethoxy-3-(propan-2-ylamino)propan-2-ol
CID 20840550
(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol
CID 12941089
2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 66615141
3-(4-phenylpiperazin-1-yl)propyl N-(2-methoxyphenyl)carbamate
CID 58904598
2-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 21397664
1-(propan-2-ylamino)-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 11242136

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(2S)-1-[2-[6-(4-phenylpiperazin-1-yl)hexoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of (E)-but-2-enedioic acid;(2S)-1-[2-[6-(4-phenylpiperazin-1-yl)hexoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 12941102) is (E)-but-2-enedioic acid;(2S)-1-[2-[6-(4-phenylpiperazin-1-yl)hexoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for (E)-but-2-enedioic acid;(2S)-1-[2-[6-(4-phenylpiperazin-1-yl)hexoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for (E)-but-2-enedioic acid;(2S)-1-[2-[6-(4-phenylpiperazin-1-yl)hexoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol is CC(C)NC[C@H](O)COc1ccccc1OCCCCCCN1CCN(c2ccccc2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(2S)-1-[2-[6-(4-phenylpiperazin-1-yl)hexoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is RFKKIOYVJQDSJT-PAYPZWQNSA-N. The full InChI is InChI=1S/C28H43N3O3.C4H4O4/c1-24(2)29-22-26(32)23-34-28-15-9-8-14-27(28)33-21-11-4-3-10-16-30-17-19-31(20-18-30)25-12-6-5-7-13-25;5-3(6)1-2-4(7)8/h5-9,12-15,24,26,29,32H,3-4,10-11,16-23H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t26-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;(2S)-1-[2-[6-(4-phenylpiperazin-1-yl)hexoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
(E)-but-2-enedioic acid;(2S)-1-[2-[6-(4-phenylpiperazin-1-yl)hexoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 585.74 g/mol, XLogP of 3.90, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(2S)-1-[2-[6-(4-phenylpiperazin-1-yl)hexoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 12941102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).