4-(dimethylamino)-N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide

C26H32FN5O — CID 54245562

IUPAC4-(dimethylamino)-N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(C/N=C(\N)N2CCC(N(C)C)CC2)on1
InChIInChI=1S/C26H32FN5O/c1-18(20-9-10-23(24(27)15-20)19-7-5-4-6-8-19)25-16-22(33-30-25)17-29-26(28)32-13-11-21(12-14-32)31(2)3/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H2,28,29)
InChIKeyQTAVBUQVBKOGLO-UHFFFAOYSA-N
MW449.57 g/mol
LogP4.47
Rot. Bonds6

About 4-(dimethylamino)-N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide

4-(dimethylamino)-N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide (PubChem CID 54245562) has the molecular formula C26H32FN5O and a molecular weight of 449.57 g/mol. Its IUPAC name is 4-(dimethylamino)-N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-(dimethylamino)-N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide
PubChem CID54245562
Molecular FormulaC26H32FN5O
Molecular Weight449.57 g/mol
Exact Mass449.26
IUPAC Name4-(dimethylamino)-N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(C/N=C(\N)N2CCC(N(C)C)CC2)on1
InChIInChI=1S/C26H32FN5O/c1-18(20-9-10-23(24(27)15-20)19-7-5-4-6-8-19)25-16-22(33-30-25)17-29-26(28)32-13-11-21(12-14-32)31(2)3/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H2,28,29)
InChIKeyQTAVBUQVBKOGLO-UHFFFAOYSA-N
XLogP4.47
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.47
H-Bond Donors ≤ 51
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 4-(dimethylamino)-N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide?
The IUPAC name of 4-(dimethylamino)-N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide (CID 54245562) is 4-(dimethylamino)-N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide.
What is the SMILES notation for 4-(dimethylamino)-N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide?
The canonical SMILES for 4-(dimethylamino)-N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(C/N=C(\N)N2CCC(N(C)C)CC2)on1.
What is the InChIKey of 4-(dimethylamino)-N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide?
The InChIKey is QTAVBUQVBKOGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O/c1-18(20-9-10-23(24(27)15-20)19-7-5-4-6-8-19)25-16-22(33-30-25)17-29-26(28)32-13-11-21(12-14-32)31(2)3/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H2,28,29).
What are the key properties of 4-(dimethylamino)-N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide?
4-(dimethylamino)-N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide has a molecular weight of 449.57 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 54245562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).