1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

C24H32N2O4 — CID 172554610

IUPAC1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCOc1cc(/C=C/c2ccc(OCC(O)CN3CCN(C)CC3)cc2)cc(OC)c1
InChIInChI=1S/C24H32N2O4/c1-25-10-12-26(13-11-25)17-21(27)18-30-22-8-6-19(7-9-22)4-5-20-14-23(28-2)16-24(15-20)29-3/h4-9,14-16,21,27H,10-13,17-18H2,1-3H3/b5-4+
InChIKeyWKQCXEDFOXZJGA-SNAWJCMRSA-N
MW412.53 g/mol
LogP2.86
Rot. Bonds9

About 1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 172554610) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID172554610
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCOc1cc(/C=C/c2ccc(OCC(O)CN3CCN(C)CC3)cc2)cc(OC)c1
InChIInChI=1S/C24H32N2O4/c1-25-10-12-26(13-11-25)17-21(27)18-30-22-8-6-19(7-9-22)4-5-20-14-23(28-2)16-24(15-20)29-3/h4-9,14-16,21,27H,10-13,17-18H2,1-3H3/b5-4+
InChIKeyWKQCXEDFOXZJGA-SNAWJCMRSA-N
XLogP2.86
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025
(2R)-1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 8741482
1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 18593236
(Z)-4-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)but-3-en-2-ol
CID 24842156
(2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 780135
4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid
CID 3151266
1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 72857305
1-(4-methylpiperazin-1-yl)-3-(4-propylphenoxy)propan-2-ol
CID 2769804
(2S)-1-[2-(3-methoxyphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7165456
(2R)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 737489
1-(4-chloro-3-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride
CID 2770407
1-[4-[2-hydroxy-4-(4-methylpiperazin-1-yl)butoxy]phenoxy]-4-(4-methylpiperazin-1-yl)butan-2-ol
CID 3131868

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 172554610) is 1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is COc1cc(/C=C/c2ccc(OCC(O)CN3CCN(C)CC3)cc2)cc(OC)c1.
What is the InChIKey of 1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is WKQCXEDFOXZJGA-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-25-10-12-26(13-11-25)17-21(27)18-30-22-8-6-19(7-9-22)4-5-20-14-23(28-2)16-24(15-20)29-3/h4-9,14-16,21,27H,10-13,17-18H2,1-3H3/b5-4+.
What are the key properties of 1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 412.53 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 172554610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).