5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-imidazol-1-ylphenyl)-2-methyl-N-octylaniline

C29H36N4O — CID 166996605

IUPAC5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-imidazol-1-ylphenyl)-2-methyl-N-octylaniline
SMILESCCCCCCCCN(c1ccc(-n2ccnc2)cc1)c1cc(-c2c(C)noc2C)ccc1C
InChIInChI=1S/C29H36N4O/c1-5-6-7-8-9-10-18-33(27-15-13-26(14-16-27)32-19-17-30-21-32)28-20-25(12-11-22(28)2)29-23(3)31-34-24(29)4/h11-17,19-21H,5-10,18H2,1-4H3
InChIKeySNJHMYOWTWCSLP-UHFFFAOYSA-N
MW456.63 g/mol
LogP7.95
Rot. Bonds11

About 5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-imidazol-1-ylphenyl)-2-methyl-N-octylaniline

5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-imidazol-1-ylphenyl)-2-methyl-N-octylaniline (PubChem CID 166996605) has the molecular formula C29H36N4O and a molecular weight of 456.63 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-imidazol-1-ylphenyl)-2-methyl-N-octylaniline.

Molecular Properties

Compound Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-imidazol-1-ylphenyl)-2-methyl-N-octylaniline
PubChem CID166996605
Molecular FormulaC29H36N4O
Molecular Weight456.63 g/mol
Exact Mass456.29
IUPAC Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-imidazol-1-ylphenyl)-2-methyl-N-octylaniline
SMILESCCCCCCCCN(c1ccc(-n2ccnc2)cc1)c1cc(-c2c(C)noc2C)ccc1C
InChIInChI=1S/C29H36N4O/c1-5-6-7-8-9-10-18-33(27-15-13-26(14-16-27)32-19-17-30-21-32)28-20-25(12-11-22(28)2)29-23(3)31-34-24(29)4/h11-17,19-21H,5-10,18H2,1-4H3
InChIKeySNJHMYOWTWCSLP-UHFFFAOYSA-N
XLogP7.95
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-imidazol-1-ylphenyl)-2-methyl-N-octylaniline?
The IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-imidazol-1-ylphenyl)-2-methyl-N-octylaniline (CID 166996605) is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-imidazol-1-ylphenyl)-2-methyl-N-octylaniline.
What is the SMILES notation for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-imidazol-1-ylphenyl)-2-methyl-N-octylaniline?
The canonical SMILES for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-imidazol-1-ylphenyl)-2-methyl-N-octylaniline is CCCCCCCCN(c1ccc(-n2ccnc2)cc1)c1cc(-c2c(C)noc2C)ccc1C.
What is the InChIKey of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-imidazol-1-ylphenyl)-2-methyl-N-octylaniline?
The InChIKey is SNJHMYOWTWCSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O/c1-5-6-7-8-9-10-18-33(27-15-13-26(14-16-27)32-19-17-30-21-32)28-20-25(12-11-22(28)2)29-23(3)31-34-24(29)4/h11-17,19-21H,5-10,18H2,1-4H3.
What are the key properties of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-imidazol-1-ylphenyl)-2-methyl-N-octylaniline?
5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-imidazol-1-ylphenyl)-2-methyl-N-octylaniline has a molecular weight of 456.63 g/mol, XLogP of 7.95, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-imidazol-1-ylphenyl)-2-methyl-N-octylaniline is sourced from PubChem (CID 166996605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).