6-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N'-(cyclopropylmethyl)pyridine-3-carboximidamide

C21H21ClN4O2 — CID 123504063

IUPAC6-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N'-(cyclopropylmethyl)pyridine-3-carboximidamide
SMILESCc1onc(-c2ccc(Cl)cc2)c1COc1ccc(/C(N)=N/CC2CC2)cn1
InChIInChI=1S/C21H21ClN4O2/c1-13-18(20(26-28-13)15-4-7-17(22)8-5-15)12-27-19-9-6-16(11-24-19)21(23)25-10-14-2-3-14/h4-9,11,14H,2-3,10,12H2,1H3,(H2,23,25)
InChIKeyZNLXYUPNOMIAHJ-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.39
Rot. Bonds7

About 6-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N'-(cyclopropylmethyl)pyridine-3-carboximidamide

6-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N'-(cyclopropylmethyl)pyridine-3-carboximidamide (PubChem CID 123504063) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 6-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N'-(cyclopropylmethyl)pyridine-3-carboximidamide.

Molecular Properties

Compound Name6-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N'-(cyclopropylmethyl)pyridine-3-carboximidamide
PubChem CID123504063
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name6-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N'-(cyclopropylmethyl)pyridine-3-carboximidamide
SMILESCc1onc(-c2ccc(Cl)cc2)c1COc1ccc(/C(N)=N/CC2CC2)cn1
InChIInChI=1S/C21H21ClN4O2/c1-13-18(20(26-28-13)15-4-7-17(22)8-5-15)12-27-19-9-6-16(11-24-19)21(23)25-10-14-2-3-14/h4-9,11,14H,2-3,10,12H2,1H3,(H2,23,25)
InChIKeyZNLXYUPNOMIAHJ-UHFFFAOYSA-N
XLogP4.39
TPSA86.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.39
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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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N'-(cyclopropylmethyl)pyridine-3-carboximidamide?
The IUPAC name of 6-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N'-(cyclopropylmethyl)pyridine-3-carboximidamide (CID 123504063) is 6-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N'-(cyclopropylmethyl)pyridine-3-carboximidamide.
What is the SMILES notation for 6-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N'-(cyclopropylmethyl)pyridine-3-carboximidamide?
The canonical SMILES for 6-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N'-(cyclopropylmethyl)pyridine-3-carboximidamide is Cc1onc(-c2ccc(Cl)cc2)c1COc1ccc(/C(N)=N/CC2CC2)cn1.
What is the InChIKey of 6-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N'-(cyclopropylmethyl)pyridine-3-carboximidamide?
The InChIKey is ZNLXYUPNOMIAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-13-18(20(26-28-13)15-4-7-17(22)8-5-15)12-27-19-9-6-16(11-24-19)21(23)25-10-14-2-3-14/h4-9,11,14H,2-3,10,12H2,1H3,(H2,23,25).
What are the key properties of 6-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N'-(cyclopropylmethyl)pyridine-3-carboximidamide?
6-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N'-(cyclopropylmethyl)pyridine-3-carboximidamide has a molecular weight of 396.88 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N'-(cyclopropylmethyl)pyridine-3-carboximidamide is sourced from PubChem (CID 123504063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).