N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-N'-[[(N'-methylcarbamimidoyl)amino]methyl]methanimidamide

C22H25FN6O — CID 173201891

IUPACN-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-N'-[[(N'-methylcarbamimidoyl)amino]methyl]methanimidamide
SMILESC/N=C(\N)NCN=CNc1cc(C(C)(C)c2ccc(-c3ccccc3)c(F)c2)no1
InChIInChI=1S/C22H25FN6O/c1-22(2,16-9-10-17(18(23)11-16)15-7-5-4-6-8-15)19-12-20(30-29-19)27-13-26-14-28-21(24)25-3/h4-13H,14H2,1-3H3,(H,26,27)(H3,24,25,28)
InChIKeyLLIGIQZSBSMWCO-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.74
Rot. Bonds7

About N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-N'-[[(N'-methylcarbamimidoyl)amino]methyl]methanimidamide

N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-N'-[[(N'-methylcarbamimidoyl)amino]methyl]methanimidamide (PubChem CID 173201891) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-N'-[[(N'-methylcarbamimidoyl)amino]methyl]methanimidamide.

Molecular Properties

Compound NameN-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-N'-[[(N'-methylcarbamimidoyl)amino]methyl]methanimidamide
PubChem CID173201891
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC NameN-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-N'-[[(N'-methylcarbamimidoyl)amino]methyl]methanimidamide
SMILESC/N=C(\N)NCN=CNc1cc(C(C)(C)c2ccc(-c3ccccc3)c(F)c2)no1
InChIInChI=1S/C22H25FN6O/c1-22(2,16-9-10-17(18(23)11-16)15-7-5-4-6-8-15)19-12-20(30-29-19)27-13-26-14-28-21(24)25-3/h4-13H,14H2,1-3H3,(H,26,27)(H3,24,25,28)
InChIKeyLLIGIQZSBSMWCO-UHFFFAOYSA-N
XLogP3.74
TPSA100.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-N'-[[(N'-methylcarbamimidoyl)amino]methyl]methanimidamide?
The IUPAC name of N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-N'-[[(N'-methylcarbamimidoyl)amino]methyl]methanimidamide (CID 173201891) is N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-N'-[[(N'-methylcarbamimidoyl)amino]methyl]methanimidamide.
What is the SMILES notation for N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-N'-[[(N'-methylcarbamimidoyl)amino]methyl]methanimidamide?
The canonical SMILES for N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-N'-[[(N'-methylcarbamimidoyl)amino]methyl]methanimidamide is C/N=C(\N)NCN=CNc1cc(C(C)(C)c2ccc(-c3ccccc3)c(F)c2)no1.
What is the InChIKey of N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-N'-[[(N'-methylcarbamimidoyl)amino]methyl]methanimidamide?
The InChIKey is LLIGIQZSBSMWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-22(2,16-9-10-17(18(23)11-16)15-7-5-4-6-8-15)19-12-20(30-29-19)27-13-26-14-28-21(24)25-3/h4-13H,14H2,1-3H3,(H,26,27)(H3,24,25,28).
What are the key properties of N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-N'-[[(N'-methylcarbamimidoyl)amino]methyl]methanimidamide?
N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-N'-[[(N'-methylcarbamimidoyl)amino]methyl]methanimidamide has a molecular weight of 408.48 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-N'-[[(N'-methylcarbamimidoyl)amino]methyl]methanimidamide is sourced from PubChem (CID 173201891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).