1-[2-[4-(4-methoxyphenyl)butyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol

C30H38N2O3 — CID 19423948

IUPAC1-[2-[4-(4-methoxyphenyl)butyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
SMILESCOc1ccc(CCCCc2ccccc2OCC(O)CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C30H38N2O3/c1-34-29-17-15-25(16-18-29)9-5-6-10-26-11-7-8-14-30(26)35-24-28(33)23-31-19-21-32(22-20-31)27-12-3-2-4-13-27/h2-4,7-8,11-18,28,33H,5-6,9-10,19-24H2,1H3
InChIKeyPPWNAQUGIWDWIU-UHFFFAOYSA-N
MW474.65 g/mol
LogP4.82
Rot. Bonds12

About 1-[2-[4-(4-methoxyphenyl)butyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol

1-[2-[4-(4-methoxyphenyl)butyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol (PubChem CID 19423948) has the molecular formula C30H38N2O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is 1-[2-[4-(4-methoxyphenyl)butyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[2-[4-(4-methoxyphenyl)butyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
PubChem CID19423948
Molecular FormulaC30H38N2O3
Molecular Weight474.65 g/mol
Exact Mass474.29
IUPAC Name1-[2-[4-(4-methoxyphenyl)butyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
SMILESCOc1ccc(CCCCc2ccccc2OCC(O)CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C30H38N2O3/c1-34-29-17-15-25(16-18-29)9-5-6-10-26-11-7-8-14-30(26)35-24-28(33)23-31-19-21-32(22-20-31)27-12-3-2-4-13-27/h2-4,7-8,11-18,28,33H,5-6,9-10,19-24H2,1H3
InChIKeyPPWNAQUGIWDWIU-UHFFFAOYSA-N
XLogP4.82
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 157064846
1-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 158523220
(2R)-1-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]-3-piperazin-1-ylpropan-2-ol
CID 159443528
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
CID 6602951
(2R)-1-(2-bromophenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 34066311
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol;dihydrochloride
CID 45283774
1-(4-phenylpiperazin-1-yl)-3-(4-propylphenoxy)propan-2-ol;dihydrochloride
CID 2769805
(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1080818
1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 1263693
(2R)-1-(4-ethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 722988
1-[4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-2-phenylethanone
CID 92856641
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-methoxyphenyl)butyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[2-[4-(4-methoxyphenyl)butyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol (CID 19423948) is 1-[2-[4-(4-methoxyphenyl)butyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[2-[4-(4-methoxyphenyl)butyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[2-[4-(4-methoxyphenyl)butyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol is COc1ccc(CCCCc2ccccc2OCC(O)CN2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[2-[4-(4-methoxyphenyl)butyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The InChIKey is PPWNAQUGIWDWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O3/c1-34-29-17-15-25(16-18-29)9-5-6-10-26-11-7-8-14-30(26)35-24-28(33)23-31-19-21-32(22-20-31)27-12-3-2-4-13-27/h2-4,7-8,11-18,28,33H,5-6,9-10,19-24H2,1H3.
What are the key properties of 1-[2-[4-(4-methoxyphenyl)butyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
1-[2-[4-(4-methoxyphenyl)butyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol has a molecular weight of 474.65 g/mol, XLogP of 4.82, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-methoxyphenyl)butyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 19423948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).