4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide

C17H17BrClN3O — CID 144721584

IUPAC4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide
SMILES[H]/N=C(\Br)n1cc(C2CC2)c(COc2ccc(C)c(Cl)c2)c/c1=N\[H]
InChIInChI=1S/C17H17BrClN3O/c1-10-2-5-13(7-15(10)19)23-9-12-6-16(20)22(17(18)21)8-14(12)11-3-4-11/h2,5-8,11,20-21H,3-4,9H2,1H3/b20-16+,21-17+
InChIKeyXVOGPLJKDGAPLF-NWILIBCHSA-N
MW394.70 g/mol
LogP4.56
Rot. Bonds4

About 4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide

4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide (PubChem CID 144721584) has the molecular formula C17H17BrClN3O and a molecular weight of 394.70 g/mol. Its IUPAC name is 4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide.

Molecular Properties

Compound Name4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide
PubChem CID144721584
Molecular FormulaC17H17BrClN3O
Molecular Weight394.70 g/mol
Exact Mass393.02
IUPAC Name4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide
SMILES[H]/N=C(\Br)n1cc(C2CC2)c(COc2ccc(C)c(Cl)c2)c/c1=N\[H]
InChIInChI=1S/C17H17BrClN3O/c1-10-2-5-13(7-15(10)19)23-9-12-6-16(20)22(17(18)21)8-14(12)11-3-4-11/h2,5-8,11,20-21H,3-4,9H2,1H3/b20-16+,21-17+
InChIKeyXVOGPLJKDGAPLF-NWILIBCHSA-N
XLogP4.56
TPSA61.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.70
LogP ≤ 54.56
H-Bond Donors ≤ 52
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-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide?
The IUPAC name of 4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide (CID 144721584) is 4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide.
What is the SMILES notation for 4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide?
The canonical SMILES for 4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide is [H]/N=C(\Br)n1cc(C2CC2)c(COc2ccc(C)c(Cl)c2)c/c1=N\[H].
What is the InChIKey of 4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide?
The InChIKey is XVOGPLJKDGAPLF-NWILIBCHSA-N. The full InChI is InChI=1S/C17H17BrClN3O/c1-10-2-5-13(7-15(10)19)23-9-12-6-16(20)22(17(18)21)8-14(12)11-3-4-11/h2,5-8,11,20-21H,3-4,9H2,1H3/b20-16+,21-17+.
What are the key properties of 4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide?
4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide has a molecular weight of 394.70 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide is sourced from PubChem (CID 144721584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).