(2S)-1-[(2,3-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol

C25H28FNO4 — CID 93147261

IUPAC(2S)-1-[(2,3-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
SMILESCOc1cccc(CN(Cc2ccc(F)cc2)C[C@H](O)COc2ccccc2)c1OC
InChIInChI=1S/C25H28FNO4/c1-29-24-10-6-7-20(25(24)30-2)16-27(15-19-11-13-21(26)14-12-19)17-22(28)18-31-23-8-4-3-5-9-23/h3-14,22,28H,15-18H2,1-2H3/t22-/m0/s1
InChIKeyWBUACYQPQXJBEX-QFIPXVFZSA-N
MW425.50 g/mol
LogP4.28
Rot. Bonds11

About (2S)-1-[(2,3-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol

(2S)-1-[(2,3-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol (PubChem CID 93147261) has the molecular formula C25H28FNO4 and a molecular weight of 425.50 g/mol. Its IUPAC name is (2S)-1-[(2,3-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2,3-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
PubChem CID93147261
Molecular FormulaC25H28FNO4
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name(2S)-1-[(2,3-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
SMILESCOc1cccc(CN(Cc2ccc(F)cc2)C[C@H](O)COc2ccccc2)c1OC
InChIInChI=1S/C25H28FNO4/c1-29-24-10-6-7-20(25(24)30-2)16-27(15-19-11-13-21(26)14-12-19)17-22(28)18-31-23-8-4-3-5-9-23/h3-14,22,28H,15-18H2,1-2H3/t22-/m0/s1
InChIKeyWBUACYQPQXJBEX-QFIPXVFZSA-N
XLogP4.28
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2,3-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol with MolForge

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Related Compounds

1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007827
(2S)-1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93164577
1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 46007829
(2S)-1-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-3-phenoxypropan-2-ol
CID 93160726
1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 46007695
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 46006860
1-[(2,3-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]-3-phenoxypropan-2-ol
CID 42682366
(2R)-1-[benzyl-[(2,4-difluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93164801
[(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164283
1-[benzyl(ethyl)amino]-3-(4-fluorophenoxy)propan-2-ol
CID 3395727
1-(4-chlorophenoxy)-3-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
CID 46007052
1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007031

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2,3-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[(2,3-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol (CID 93147261) is (2S)-1-[(2,3-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[(2,3-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[(2,3-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol is COc1cccc(CN(Cc2ccc(F)cc2)C[C@H](O)COc2ccccc2)c1OC.
What is the InChIKey of (2S)-1-[(2,3-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol?
The InChIKey is WBUACYQPQXJBEX-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28FNO4/c1-29-24-10-6-7-20(25(24)30-2)16-27(15-19-11-13-21(26)14-12-19)17-22(28)18-31-23-8-4-3-5-9-23/h3-14,22,28H,15-18H2,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-1-[(2,3-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol?
(2S)-1-[(2,3-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol has a molecular weight of 425.50 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2,3-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 93147261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).