(2R)-1-[(3-methoxyphenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol

C24H28N2O4 — CID 98629438

IUPAC(2R)-1-[(3-methoxyphenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)CN(Cc1cccc(OC)c1)C[C@H]1CC(c2ccccc2)=NO1
InChIInChI=1S/C24H28N2O4/c1-3-12-29-18-21(27)16-26(15-19-8-7-11-22(13-19)28-2)17-23-14-24(25-30-23)20-9-5-4-6-10-20/h1,4-11,13,21,23,27H,12,14-18H2,2H3/t21-,23-/m1/s1
InChIKeyUECFPFUEBHACTF-FYYLOGMGSA-N
MW408.50 g/mol
LogP2.70
Rot. Bonds11

About (2R)-1-[(3-methoxyphenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol

(2R)-1-[(3-methoxyphenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 98629438) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (2R)-1-[(3-methoxyphenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(3-methoxyphenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID98629438
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(2R)-1-[(3-methoxyphenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)CN(Cc1cccc(OC)c1)C[C@H]1CC(c2ccccc2)=NO1
InChIInChI=1S/C24H28N2O4/c1-3-12-29-18-21(27)16-26(15-19-8-7-11-22(13-19)28-2)17-23-14-24(25-30-23)20-9-5-4-6-10-20/h1,4-11,13,21,23,27H,12,14-18H2,2H3/t21-,23-/m1/s1
InChIKeyUECFPFUEBHACTF-FYYLOGMGSA-N
XLogP2.70
TPSA63.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(3-methoxyphenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93177678
(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
1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46014398
1-[(3-chlorophenyl)methyl-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46014422
(2S)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropan-2-ol
CID 99728815
1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropan-2-ol
CID 46014318
(2R)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 98629937
(2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 99728754
1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]butan-2-ol
CID 46014320
(2R)-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93177572
(2S)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93177246
(2S)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 98629809

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3-methoxyphenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2R)-1-[(3-methoxyphenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (CID 98629438) is (2R)-1-[(3-methoxyphenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[(3-methoxyphenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2R)-1-[(3-methoxyphenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@H](O)CN(Cc1cccc(OC)c1)C[C@H]1CC(c2ccccc2)=NO1.
What is the InChIKey of (2R)-1-[(3-methoxyphenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is UECFPFUEBHACTF-FYYLOGMGSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-3-12-29-18-21(27)16-26(15-19-8-7-11-22(13-19)28-2)17-23-14-24(25-30-23)20-9-5-4-6-10-20/h1,4-11,13,21,23,27H,12,14-18H2,2H3/t21-,23-/m1/s1.
What are the key properties of (2R)-1-[(3-methoxyphenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
(2R)-1-[(3-methoxyphenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 408.50 g/mol, XLogP of 2.70, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3-methoxyphenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 98629438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).