(2S)-1-[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol

C24H29NO5 — CID 93164563

IUPAC(2S)-1-[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCOc1cccc(CN(Cc2ccco2)C[C@H](O)COc2ccccc2C)c1OC
InChIInChI=1S/C24H29NO5/c1-18-8-4-5-11-22(18)30-17-20(26)15-25(16-21-10-7-13-29-21)14-19-9-6-12-23(27-2)24(19)28-3/h4-13,20,26H,14-17H2,1-3H3/t20-/m0/s1
InChIKeyYWPOSVRZBNJCMV-FQEVSTJZSA-N
MW411.50 g/mol
LogP4.05
Rot. Bonds11

About (2S)-1-[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol

(2S)-1-[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 93164563) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is (2S)-1-[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
PubChem CID93164563
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name(2S)-1-[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCOc1cccc(CN(Cc2ccco2)C[C@H](O)COc2ccccc2C)c1OC
InChIInChI=1S/C24H29NO5/c1-18-8-4-5-11-22(18)30-17-20(26)15-25(16-21-10-7-13-29-21)14-19-9-6-12-23(27-2)24(19)28-3/h4-13,20,26H,14-17H2,1-3H3/t20-/m0/s1
InChIKeyYWPOSVRZBNJCMV-FQEVSTJZSA-N
XLogP4.05
TPSA64.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 46007813
(2R)-1-[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93164559
1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007827
1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007031
(2R)-1-[benzyl(furan-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 2502652
(2S)-1-[furan-2-ylmethyl-[(2-methoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93164184
(2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93161562
(2R)-1-[(2,3-dimethoxyphenyl)methyl-methylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 31085223
(2R)-1-[furan-2-ylmethyl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93178462
(2S)-1-[(2,3-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93147261
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol (CID 93164563) is (2S)-1-[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol is COc1cccc(CN(Cc2ccco2)C[C@H](O)COc2ccccc2C)c1OC.
What is the InChIKey of (2S)-1-[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is YWPOSVRZBNJCMV-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29NO5/c1-18-8-4-5-11-22(18)30-17-20(26)15-25(16-21-10-7-13-29-21)14-19-9-6-12-23(27-2)24(19)28-3/h4-13,20,26H,14-17H2,1-3H3/t20-/m0/s1.
What are the key properties of (2S)-1-[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol?
(2S)-1-[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 411.50 g/mol, XLogP of 4.05, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 93164563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).