(2S)-1-[(3-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol

C23H31NO4 — CID 93162908

IUPAC(2S)-1-[(3-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESCOc1cccc(CN(C[C@H](O)COCc2ccccc2)C[C@@H]2CCCO2)c1
InChIInChI=1S/C23H31NO4/c1-26-22-10-5-9-20(13-22)14-24(16-23-11-6-12-28-23)15-21(25)18-27-17-19-7-3-2-4-8-19/h2-5,7-10,13,21,23,25H,6,11-12,14-18H2,1H3/t21-,23-/m0/s1
InChIKeyCCSFFZXXRJDHTL-GMAHTHKFSA-N
MW385.50 g/mol
LogP3.25
Rot. Bonds11

About (2S)-1-[(3-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol

(2S)-1-[(3-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol (PubChem CID 93162908) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is (2S)-1-[(3-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
PubChem CID93162908
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name(2S)-1-[(3-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESCOc1cccc(CN(C[C@H](O)COCc2ccccc2)C[C@@H]2CCCO2)c1
InChIInChI=1S/C23H31NO4/c1-26-22-10-5-9-20(13-22)14-24(16-23-11-6-12-28-23)15-21(25)18-27-17-19-7-3-2-4-8-19/h2-5,7-10,13,21,23,25H,6,11-12,14-18H2,1H3/t21-,23-/m0/s1
InChIKeyCCSFFZXXRJDHTL-GMAHTHKFSA-N
XLogP3.25
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[(3-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 129423214
1-[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]pentan-2-ol
CID 24713843
(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93162067
(2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 93163081
1-[benzyl(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 24713650
(2R)-1-[(2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93147017
(2R)-1-[benzyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 129419580
(2R)-1-[(1-methylpyrrol-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 129421000
(2S)-1-(furan-2-ylmethoxy)-3-[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 93160618
(2R)-1-[benzyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 129423111
(2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93177561
(2S)-1-(furan-2-ylmethoxy)-3-[(3-methylphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 93163092

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2S)-1-[(3-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol (CID 93162908) is (2S)-1-[(3-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[(3-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2S)-1-[(3-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol is COc1cccc(CN(C[C@H](O)COCc2ccccc2)C[C@@H]2CCCO2)c1.
What is the InChIKey of (2S)-1-[(3-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The InChIKey is CCSFFZXXRJDHTL-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H31NO4/c1-26-22-10-5-9-20(13-22)14-24(16-23-11-6-12-28-23)15-21(25)18-27-17-19-7-3-2-4-8-19/h2-5,7-10,13,21,23,25H,6,11-12,14-18H2,1H3/t21-,23-/m0/s1.
What are the key properties of (2S)-1-[(3-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
(2S)-1-[(3-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 385.50 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 93162908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).