(2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol

C25H33N3O4 — CID 93196312

IUPAC(2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)noc1N(CC)CC
InChIInChI=1S/C25H33N3O4/c1-4-14-30-19-21(29)16-27(17-22-13-10-15-31-22)18-23-24(20-11-8-7-9-12-20)26-32-25(23)28(5-2)6-3/h4,7-13,15,21,29H,1,5-6,14,16-19H2,2-3H3/t21-/m1/s1
InChIKeyADXGUACOANDCFF-OAQYLSRUSA-N
MW439.56 g/mol
LogP4.35
Rot. Bonds14

About (2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol

(2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 93196312) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is (2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
PubChem CID93196312
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name(2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)noc1N(CC)CC
InChIInChI=1S/C25H33N3O4/c1-4-14-30-19-21(29)16-27(17-22-13-10-15-31-22)18-23-24(20-11-8-7-9-12-20)26-32-25(23)28(5-2)6-3/h4,7-13,15,21,29H,1,5-6,14,16-19H2,2-3H3/t21-/m1/s1
InChIKeyADXGUACOANDCFF-OAQYLSRUSA-N
XLogP4.35
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 46026380
1-[benzyl(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 24713252
(2S)-1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93208074
(2R)-1-(furan-2-ylmethoxy)-3-[furan-2-ylmethyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]propan-2-ol
CID 93182163
(2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-methoxypropan-2-ol
CID 93207716
(2R)-1-ethoxy-3-[furan-2-ylmethyl-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]amino]propan-2-ol
CID 93219965
(2S)-1-[furan-2-ylmethyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93182158
(2S)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol
CID 93206970
1-[furan-2-ylmethyl(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 24713625
N-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 42840156
1-[furan-2-ylmethyl-[(5-morpholin-4-yl-3-phenyl-1,2-oxazol-4-yl)methyl]amino]butan-2-ol
CID 42842247
(2R)-1-ethoxy-3-[furan-2-ylmethyl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93219171

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of (2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol (CID 93196312) is (2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for (2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)noc1N(CC)CC.
What is the InChIKey of (2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is ADXGUACOANDCFF-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-4-14-30-19-21(29)16-27(17-22-13-10-15-31-22)18-23-24(20-11-8-7-9-12-20)26-32-25(23)28(5-2)6-3/h4,7-13,15,21,29H,1,5-6,14,16-19H2,2-3H3/t21-/m1/s1.
What are the key properties of (2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol?
(2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 439.56 g/mol, XLogP of 4.35, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 93196312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).