N'-[4-[3-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide

C20H21ClFN3O — CID 154664963

IUPACN'-[4-[3-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
SMILESCc1cc(C2CC(c3ccc(Cl)cc3F)=NO2)c(C)cc1/N=C/N(C)C
InChIInChI=1S/C20H21ClFN3O/c1-12-8-18(23-11-25(3)4)13(2)7-16(12)20-10-19(24-26-20)15-6-5-14(21)9-17(15)22/h5-9,11,20H,10H2,1-4H3/b23-11+
InChIKeyYRLZVLWVUKYGQU-FOKLQQMPSA-N
MW373.86 g/mol
LogP5.18
Rot. Bonds4

About N'-[4-[3-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide

N'-[4-[3-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide (PubChem CID 154664963) has the molecular formula C20H21ClFN3O and a molecular weight of 373.86 g/mol. Its IUPAC name is N'-[4-[3-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[3-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
PubChem CID154664963
Molecular FormulaC20H21ClFN3O
Molecular Weight373.86 g/mol
Exact Mass373.14
IUPAC NameN'-[4-[3-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
SMILESCc1cc(C2CC(c3ccc(Cl)cc3F)=NO2)c(C)cc1/N=C/N(C)C
InChIInChI=1S/C20H21ClFN3O/c1-12-8-18(23-11-25(3)4)13(2)7-16(12)20-10-19(24-26-20)15-6-5-14(21)9-17(15)22/h5-9,11,20H,10H2,1-4H3/b23-11+
InChIKeyYRLZVLWVUKYGQU-FOKLQQMPSA-N
XLogP5.18
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.86
LogP ≤ 55.18
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-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[4-[3-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide (CID 154664963) is N'-[4-[3-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[4-[3-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[4-[3-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide is Cc1cc(C2CC(c3ccc(Cl)cc3F)=NO2)c(C)cc1/N=C/N(C)C.
What is the InChIKey of N'-[4-[3-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide?
The InChIKey is YRLZVLWVUKYGQU-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H21ClFN3O/c1-12-8-18(23-11-25(3)4)13(2)7-16(12)20-10-19(24-26-20)15-6-5-14(21)9-17(15)22/h5-9,11,20H,10H2,1-4H3/b23-11+.
What are the key properties of N'-[4-[3-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide?
N'-[4-[3-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide has a molecular weight of 373.86 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[3-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 154664963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).