1-[(2-fluorophenyl)methoxy]-3-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]anilino]propan-2-ol

C28H34FN3O2 — CID 167861495

IUPAC1-[(2-fluorophenyl)methoxy]-3-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]anilino]propan-2-ol
SMILESCc1cccc(N2CCN(Cc3ccc(NCC(O)COCc4ccccc4F)cc3)CC2)c1
InChIInChI=1S/C28H34FN3O2/c1-22-5-4-7-26(17-22)32-15-13-31(14-16-32)19-23-9-11-25(12-10-23)30-18-27(33)21-34-20-24-6-2-3-8-28(24)29/h2-12,17,27,30,33H,13-16,18-21H2,1H3
InChIKeyKMKQHBHYYUTWDE-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.45
Rot. Bonds10

About 1-[(2-fluorophenyl)methoxy]-3-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]anilino]propan-2-ol

1-[(2-fluorophenyl)methoxy]-3-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]anilino]propan-2-ol (PubChem CID 167861495) has the molecular formula C28H34FN3O2 and a molecular weight of 463.60 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methoxy]-3-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]anilino]propan-2-ol.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methoxy]-3-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]anilino]propan-2-ol
PubChem CID167861495
Molecular FormulaC28H34FN3O2
Molecular Weight463.60 g/mol
Exact Mass463.26
IUPAC Name1-[(2-fluorophenyl)methoxy]-3-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]anilino]propan-2-ol
SMILESCc1cccc(N2CCN(Cc3ccc(NCC(O)COCc4ccccc4F)cc3)CC2)c1
InChIInChI=1S/C28H34FN3O2/c1-22-5-4-7-26(17-22)32-15-13-31(14-16-32)19-23-9-11-25(12-10-23)30-18-27(33)21-34-20-24-6-2-3-8-28(24)29/h2-12,17,27,30,33H,13-16,18-21H2,1H3
InChIKeyKMKQHBHYYUTWDE-UHFFFAOYSA-N
XLogP4.45
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[(2-fluorophenyl)methoxy]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 92752913
1-[(2-fluorophenyl)methoxy]-3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol
CID 134033696
(2S)-1-[(2-fluorophenyl)methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1217435
1-ethoxy-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol
CID 63933549
1-[(2-fluorophenyl)methoxy]-3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
CID 17414605
(2R)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 95352978
(2S)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 95352976
1-[(2-fluorophenyl)methoxy]-3-(3-methylpentan-3-ylamino)propan-2-ol
CID 103829136
(2S)-1-[(2-fluorophenyl)methoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 2314434
1-[(2-fluorophenyl)methoxy]-3-[(1-methylpyrazol-3-yl)amino]propan-2-ol
CID 79778483
1-[[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]amino]-2-methylpropan-2-ol
CID 65107673
1-[(2-chlorophenyl)methoxy]-3-(3-fluoroanilino)propan-2-ol
CID 60897189

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methoxy]-3-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]anilino]propan-2-ol?
The IUPAC name of 1-[(2-fluorophenyl)methoxy]-3-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]anilino]propan-2-ol (CID 167861495) is 1-[(2-fluorophenyl)methoxy]-3-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]anilino]propan-2-ol.
What is the SMILES notation for 1-[(2-fluorophenyl)methoxy]-3-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]anilino]propan-2-ol?
The canonical SMILES for 1-[(2-fluorophenyl)methoxy]-3-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]anilino]propan-2-ol is Cc1cccc(N2CCN(Cc3ccc(NCC(O)COCc4ccccc4F)cc3)CC2)c1.
What is the InChIKey of 1-[(2-fluorophenyl)methoxy]-3-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]anilino]propan-2-ol?
The InChIKey is KMKQHBHYYUTWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O2/c1-22-5-4-7-26(17-22)32-15-13-31(14-16-32)19-23-9-11-25(12-10-23)30-18-27(33)21-34-20-24-6-2-3-8-28(24)29/h2-12,17,27,30,33H,13-16,18-21H2,1H3.
What are the key properties of 1-[(2-fluorophenyl)methoxy]-3-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]anilino]propan-2-ol?
1-[(2-fluorophenyl)methoxy]-3-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]anilino]propan-2-ol has a molecular weight of 463.60 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methoxy]-3-[4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]anilino]propan-2-ol is sourced from PubChem (CID 167861495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).