(2S)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol

C27H37N3O3 — CID 93206970

IUPAC(2S)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol
SMILESCCCN(Cc1c(-c2ccccc2)noc1N(CC)CC)C[C@H](O)COc1ccccc1C
InChIInChI=1S/C27H37N3O3/c1-5-17-29(18-23(31)20-32-25-16-12-11-13-21(25)4)19-24-26(22-14-9-8-10-15-22)28-33-27(24)30(6-2)7-3/h8-16,23,31H,5-7,17-20H2,1-4H3/t23-/m0/s1
InChIKeyABXFPLRSAYUOOH-QHCPKHFHSA-N
MW451.61 g/mol
LogP5.15
Rot. Bonds13

About (2S)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol

(2S)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 93206970) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is (2S)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol
PubChem CID93206970
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name(2S)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol
SMILESCCCN(Cc1c(-c2ccccc2)noc1N(CC)CC)C[C@H](O)COc1ccccc1C
InChIInChI=1S/C27H37N3O3/c1-5-17-29(18-23(31)20-32-25-16-12-11-13-21(25)4)19-24-26(22-14-9-8-10-15-22)28-33-27(24)30(6-2)7-3/h8-16,23,31H,5-7,17-20H2,1-4H3/t23-/m0/s1
InChIKeyABXFPLRSAYUOOH-QHCPKHFHSA-N
XLogP5.15
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol with MolForge

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Related Compounds

(2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-methoxypropan-2-ol
CID 93207716
[(2S)-3-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate
CID 93207714
(2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 93161495
1-[2-methoxyethyl-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46153514
1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(2-morpholin-4-ylethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46018997
(2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93196312
(2S)-1-[cyclopropylmethyl-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93222514
1-[[5-(diethylamino)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]methyl-(3-methoxypropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 42842124
(2R)-1-[(2,5-dimethylphenyl)methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol
CID 93161722
1-[(2,4-dimethylphenyl)methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol
CID 42682310
1-[bis(2-methylpropyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 2915985
(2R)-1-(4-methoxyphenoxy)-3-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl-propylamino]propan-2-ol
CID 93208040

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol (CID 93206970) is (2S)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol is CCCN(Cc1c(-c2ccccc2)noc1N(CC)CC)C[C@H](O)COc1ccccc1C.
What is the InChIKey of (2S)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is ABXFPLRSAYUOOH-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-5-17-29(18-23(31)20-32-25-16-12-11-13-21(25)4)19-24-26(22-14-9-8-10-15-22)28-33-27(24)30(6-2)7-3/h8-16,23,31H,5-7,17-20H2,1-4H3/t23-/m0/s1.
What are the key properties of (2S)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol?
(2S)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 451.61 g/mol, XLogP of 5.15, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 93206970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).