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

C25H37N3O3 — CID 46023923

IUPAC1-[3-methylbutyl-[[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(CCC(C)C)Cc1c(-c2ccccc2)noc1N(C)C(C)C
InChIInChI=1S/C25H37N3O3/c1-7-15-30-18-22(29)16-28(14-13-19(2)3)17-23-24(21-11-9-8-10-12-21)26-31-25(23)27(6)20(4)5/h1,8-12,19-20,22,29H,13-18H2,2-6H3
InChIKeyCXSOETCBOVWZEO-UHFFFAOYSA-N
MW427.59 g/mol
LogP4.05
Rot. Bonds13

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

1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 46023923) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-[3-methylbutyl-[[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-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID46023923
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name1-[3-methylbutyl-[[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(CCC(C)C)Cc1c(-c2ccccc2)noc1N(C)C(C)C
InChIInChI=1S/C25H37N3O3/c1-7-15-30-18-22(29)16-28(14-13-19(2)3)17-23-24(21-11-9-8-10-12-21)26-31-25(23)27(6)20(4)5/h1,8-12,19-20,22,29H,13-18H2,2-6H3
InChIKeyCXSOETCBOVWZEO-UHFFFAOYSA-N
XLogP4.05
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.05
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

(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-[(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
(2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-methoxypropan-2-ol
CID 93207716
1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(2-morpholin-4-ylethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46018997
[(2S)-3-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate
CID 93207714
(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-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 42842268
(2S)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol
CID 93206970
1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol
CID 42841547
(2S)-1-[2-methoxyethyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93224108
1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 42837102

Frequently Asked Questions

What is the IUPAC name of 1-[3-methylbutyl-[[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-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (CID 46023923) is 1-[3-methylbutyl-[[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-methylbutyl-[[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-methylbutyl-[[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(CCC(C)C)Cc1c(-c2ccccc2)noc1N(C)C(C)C.
What is the InChIKey of 1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is CXSOETCBOVWZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-7-15-30-18-22(29)16-28(14-13-19(2)3)17-23-24(21-11-9-8-10-12-21)26-31-25(23)27(6)20(4)5/h1,8-12,19-20,22,29H,13-18H2,2-6H3.
What are the key properties of 1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
1-[3-methylbutyl-[[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 427.59 g/mol, XLogP of 4.05, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methylbutyl-[[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 46023923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).