N'-[4-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

C21H22BrN3O — CID 154664941

IUPACN'-[4-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(-c2cc(-c3ccc(Br)cc3)no2)cc1C
InChIInChI=1S/C21H22BrN3O/c1-5-25(4)13-23-19-11-14(2)18(10-15(19)3)21-12-20(24-26-21)16-6-8-17(22)9-7-16/h6-13H,5H2,1-4H3/b23-13+
InChIKeyQPFATFVBSAUWBB-YDZHTSKRSA-N
MW412.33 g/mol
LogP6.00
Rot. Bonds5

About N'-[4-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 154664941) has the molecular formula C21H22BrN3O and a molecular weight of 412.33 g/mol. Its IUPAC name is N'-[4-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID154664941
Molecular FormulaC21H22BrN3O
Molecular Weight412.33 g/mol
Exact Mass411.09
IUPAC NameN'-[4-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(-c2cc(-c3ccc(Br)cc3)no2)cc1C
InChIInChI=1S/C21H22BrN3O/c1-5-25(4)13-23-19-11-14(2)18(10-15(19)3)21-12-20(24-26-21)16-6-8-17(22)9-7-16/h6-13H,5H2,1-4H3/b23-13+
InChIKeyQPFATFVBSAUWBB-YDZHTSKRSA-N
XLogP6.00
TPSA41.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.33
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 154664941) is N'-[4-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(-c2cc(-c3ccc(Br)cc3)no2)cc1C.
What is the InChIKey of N'-[4-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is QPFATFVBSAUWBB-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H22BrN3O/c1-5-25(4)13-23-19-11-14(2)18(10-15(19)3)21-12-20(24-26-21)16-6-8-17(22)9-7-16/h6-13H,5H2,1-4H3/b23-13+.
What are the key properties of N'-[4-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 412.33 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 154664941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).