2-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]-1-(4-methylphenyl)guanidine

C20H18ClFN4O — CID 44533043

IUPAC2-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]-1-(4-methylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/c2ncccc2OCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C20H18ClFN4O/c1-13-7-9-14(10-8-13)25-20(23)26-19-18(6-3-11-24-19)27-12-15-16(21)4-2-5-17(15)22/h2-11H,12H2,1H3,(H3,23,24,25,26)
InChIKeyNUZKKARCANBDQD-UHFFFAOYSA-N
MW384.84 g/mol
LogP4.82
Rot. Bonds5

About 2-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]-1-(4-methylphenyl)guanidine

2-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]-1-(4-methylphenyl)guanidine (PubChem CID 44533043) has the molecular formula C20H18ClFN4O and a molecular weight of 384.84 g/mol. Its IUPAC name is 2-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]-1-(4-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]-1-(4-methylphenyl)guanidine
PubChem CID44533043
Molecular FormulaC20H18ClFN4O
Molecular Weight384.84 g/mol
Exact Mass384.12
IUPAC Name2-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]-1-(4-methylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/c2ncccc2OCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C20H18ClFN4O/c1-13-7-9-14(10-8-13)25-20(23)26-19-18(6-3-11-24-19)27-12-15-16(21)4-2-5-17(15)22/h2-11H,12H2,1H3,(H3,23,24,25,26)
InChIKeyNUZKKARCANBDQD-UHFFFAOYSA-N
XLogP4.82
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]-1-(4-methylphenyl)guanidine?
The IUPAC name of 2-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]-1-(4-methylphenyl)guanidine (CID 44533043) is 2-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]-1-(4-methylphenyl)guanidine.
What is the SMILES notation for 2-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]-1-(4-methylphenyl)guanidine?
The canonical SMILES for 2-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]-1-(4-methylphenyl)guanidine is Cc1ccc(N/C(N)=N/c2ncccc2OCc2c(F)cccc2Cl)cc1.
What is the InChIKey of 2-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]-1-(4-methylphenyl)guanidine?
The InChIKey is NUZKKARCANBDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O/c1-13-7-9-14(10-8-13)25-20(23)26-19-18(6-3-11-24-19)27-12-15-16(21)4-2-5-17(15)22/h2-11H,12H2,1H3,(H3,23,24,25,26).
What are the key properties of 2-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]-1-(4-methylphenyl)guanidine?
2-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]-1-(4-methylphenyl)guanidine has a molecular weight of 384.84 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]-1-(4-methylphenyl)guanidine is sourced from PubChem (CID 44533043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).