(2S)-1-[(3,4-dimethoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol

C20H31NO5 — CID 93161117

IUPAC(2S)-1-[(3,4-dimethoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CN(Cc1ccc(OC)c(OC)c1)C[C@H]1CCCO1
InChIInChI=1S/C20H31NO5/c1-4-9-25-15-17(22)13-21(14-18-6-5-10-26-18)12-16-7-8-19(23-2)20(11-16)24-3/h4,7-8,11,17-18,22H,1,5-6,9-10,12-15H2,2-3H3/t17-,18+/m0/s1
InChIKeyVGBUTUGSFPSDRN-ZWKOTPCHSA-N
MW365.47 g/mol
LogP2.25
Rot. Bonds12

About (2S)-1-[(3,4-dimethoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol

(2S)-1-[(3,4-dimethoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 93161117) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is (2S)-1-[(3,4-dimethoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3,4-dimethoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
PubChem CID93161117
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name(2S)-1-[(3,4-dimethoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CN(Cc1ccc(OC)c(OC)c1)C[C@H]1CCCO1
InChIInChI=1S/C20H31NO5/c1-4-9-25-15-17(22)13-21(14-18-6-5-10-26-18)12-16-7-8-19(23-2)20(11-16)24-3/h4,7-8,11,17-18,22H,1,5-6,9-10,12-15H2,2-3H3/t17-,18+/m0/s1
InChIKeyVGBUTUGSFPSDRN-ZWKOTPCHSA-N
XLogP2.25
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46006945
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46006868
(2S)-1-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93161088
(2S)-1-[(2-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 129422627
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 98630861
(2S)-1-[(3-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93162908
3,4-dimethoxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 24678698
N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-3-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 43818563
(2R)-1-[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93160616
1-[benzyl(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 24713650
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3,4-dimethoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of (2S)-1-[(3,4-dimethoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol (CID 93161117) is (2S)-1-[(3,4-dimethoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[(3,4-dimethoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for (2S)-1-[(3,4-dimethoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@@H](O)CN(Cc1ccc(OC)c(OC)c1)C[C@H]1CCCO1.
What is the InChIKey of (2S)-1-[(3,4-dimethoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is VGBUTUGSFPSDRN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H31NO5/c1-4-9-25-15-17(22)13-21(14-18-6-5-10-26-18)12-16-7-8-19(23-2)20(11-16)24-3/h4,7-8,11,17-18,22H,1,5-6,9-10,12-15H2,2-3H3/t17-,18+/m0/s1.
What are the key properties of (2S)-1-[(3,4-dimethoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
(2S)-1-[(3,4-dimethoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 365.47 g/mol, XLogP of 2.25, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3,4-dimethoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 93161117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).