1-[(3-methylphenyl)methyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol

C28H35N3O3 — CID 46023929

IUPAC1-[(3-methylphenyl)methyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(Cc1cccc(C)c1)Cc1c(-c2ccccc2)noc1N(C)C(C)C
InChIInChI=1S/C28H35N3O3/c1-6-15-33-20-25(32)18-31(17-23-12-10-11-22(4)16-23)19-26-27(24-13-8-7-9-14-24)29-34-28(26)30(5)21(2)3/h1,7-14,16,21,25,32H,15,17-20H2,2-5H3
InChIKeyCWKOOEZNWXFYSW-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.51
Rot. Bonds12

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

1-[(3-methylphenyl)methyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 46023929) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID46023929
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name1-[(3-methylphenyl)methyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(Cc1cccc(C)c1)Cc1c(-c2ccccc2)noc1N(C)C(C)C
InChIInChI=1S/C28H35N3O3/c1-6-15-33-20-25(32)18-31(17-23-12-10-11-22(4)16-23)19-26-27(24-13-8-7-9-14-24)29-34-28(26)30(5)21(2)3/h1,7-14,16,21,25,32H,15,17-20H2,2-5H3
InChIKeyCWKOOEZNWXFYSW-UHFFFAOYSA-N
XLogP4.51
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.51
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

1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46023923
(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
1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(2-morpholin-4-ylethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46018997
N-methyl-4-[[(3-methylphenyl)methylamino]methyl]-3-phenyl-N-propan-2-yl-1,2-oxazol-5-amine
CID 46014747
(2R)-1-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl-(2-morpholin-4-ylethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 98630730
1-[2-morpholin-4-ylethyl-[(5-morpholin-4-yl-3-phenyl-1,2-oxazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 42842237
1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46007808
(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
(2S)-1-[benzyl(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93161426
(2R)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93162883
(2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-methoxypropan-2-ol
CID 93207716
(2S)-1-[2-methoxyethyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93224108

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of 1-[(3-methylphenyl)methyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (CID 46023929) is 1-[(3-methylphenyl)methyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for 1-[(3-methylphenyl)methyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for 1-[(3-methylphenyl)methyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is C#CCOCC(O)CN(Cc1cccc(C)c1)Cc1c(-c2ccccc2)noc1N(C)C(C)C.
What is the InChIKey of 1-[(3-methylphenyl)methyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is CWKOOEZNWXFYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-6-15-33-20-25(32)18-31(17-23-12-10-11-22(4)16-23)19-26-27(24-13-8-7-9-14-24)29-34-28(26)30(5)21(2)3/h1,7-14,16,21,25,32H,15,17-20H2,2-5H3.
What are the key properties of 1-[(3-methylphenyl)methyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
1-[(3-methylphenyl)methyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 461.61 g/mol, XLogP of 4.51, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 46023929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).