1-[5-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol

C25H36FN3O3 — CID 45245825

IUPAC1-[5-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
SMILESCOc1ccc(CNCc2ccc(C)c(F)c2)cc1OCC(O)CN1CCCN(C)CC1
InChIInChI=1S/C25H36FN3O3/c1-19-5-6-20(13-23(19)26)15-27-16-21-7-8-24(31-3)25(14-21)32-18-22(30)17-29-10-4-9-28(2)11-12-29/h5-8,13-14,22,27,30H,4,9-12,15-18H2,1-3H3
InChIKeySHSHEEHIFINXOD-UHFFFAOYSA-N
MW445.58 g/mol
LogP2.81
Rot. Bonds10

About 1-[5-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol

1-[5-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol (PubChem CID 45245825) has the molecular formula C25H36FN3O3 and a molecular weight of 445.58 g/mol. Its IUPAC name is 1-[5-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[5-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
PubChem CID45245825
Molecular FormulaC25H36FN3O3
Molecular Weight445.58 g/mol
Exact Mass445.27
IUPAC Name1-[5-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
SMILESCOc1ccc(CNCc2ccc(C)c(F)c2)cc1OCC(O)CN1CCCN(C)CC1
InChIInChI=1S/C25H36FN3O3/c1-19-5-6-20(13-23(19)26)15-27-16-21-7-8-24(31-3)25(14-21)32-18-22(30)17-29-10-4-9-28(2)11-12-29/h5-8,13-14,22,27,30H,4,9-12,15-18H2,1-3H3
InChIKeySHSHEEHIFINXOD-UHFFFAOYSA-N
XLogP2.81
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 74229800
(2R)-1-[5-[[(2,5-difluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 42244130
1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45223808
(2R)-1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 29149857
1-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45192086
1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45181161
1-[5-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45243275
1-[2-methoxy-5-[[(5-methylfuran-2-yl)methylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45216875
1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45183940
1-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895
1-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45245076
1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 45242332

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol?
The IUPAC name of 1-[5-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol (CID 45245825) is 1-[5-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol.
What is the SMILES notation for 1-[5-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol?
The canonical SMILES for 1-[5-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol is COc1ccc(CNCc2ccc(C)c(F)c2)cc1OCC(O)CN1CCCN(C)CC1.
What is the InChIKey of 1-[5-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol?
The InChIKey is SHSHEEHIFINXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN3O3/c1-19-5-6-20(13-23(19)26)15-27-16-21-7-8-24(31-3)25(14-21)32-18-22(30)17-29-10-4-9-28(2)11-12-29/h5-8,13-14,22,27,30H,4,9-12,15-18H2,1-3H3.
What are the key properties of 1-[5-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol?
1-[5-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol has a molecular weight of 445.58 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol is sourced from PubChem (CID 45245825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).