1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethylguanidine

C23H27FN4O3 — CID 111296399

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCCc1coc(-c2ccc(F)cc2)n1)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C23H27FN4O3/c1-25-23(28(2)14-17-7-10-20(29-3)13-21(17)30-4)26-12-11-19-15-31-22(27-19)16-5-8-18(24)9-6-16/h5-10,13,15H,11-12,14H2,1-4H3,(H,25,26)
InChIKeyALAJTCKIFMAEQE-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.75
Rot. Bonds8

About 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethylguanidine

1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethylguanidine (PubChem CID 111296399) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethylguanidine
PubChem CID111296399
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCCc1coc(-c2ccc(F)cc2)n1)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C23H27FN4O3/c1-25-23(28(2)14-17-7-10-20(29-3)13-21(17)30-4)26-12-11-19-15-31-22(27-19)16-5-8-18(24)9-6-16/h5-10,13,15H,11-12,14H2,1-4H3,(H,25,26)
InChIKeyALAJTCKIFMAEQE-UHFFFAOYSA-N
XLogP3.75
TPSA72.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111281704
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,2-dimethylguanidine
CID 111296769
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-1,2-dimethylguanidine
CID 111297477
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296350
3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299004
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111297099
2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111297383
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216072
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249629
1-[(2,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111296873
1-[(2,4-dimethoxyphenyl)methyl]-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine;hydroiodide
CID 111296428
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine
CID 111297395

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethylguanidine (CID 111296399) is 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethylguanidine is C/N=C(\NCCc1coc(-c2ccc(F)cc2)n1)N(C)Cc1ccc(OC)cc1OC.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethylguanidine?
The InChIKey is ALAJTCKIFMAEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-25-23(28(2)14-17-7-10-20(29-3)13-21(17)30-4)26-12-11-19-15-31-22(27-19)16-5-8-18(24)9-6-16/h5-10,13,15H,11-12,14H2,1-4H3,(H,25,26).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethylguanidine?
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethylguanidine has a molecular weight of 426.49 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111296399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).