N'-[3-[(2,6-difluorophenyl)methoxy]-6-methyl-2-pyridinyl]-2-phenylethanimidamide;hydrochloride

C21H20ClF2N3O — CID 67780971

IUPACN'-[3-[(2,6-difluorophenyl)methoxy]-6-methyl-2-pyridinyl]-2-phenylethanimidamide;hydrochloride
SMILESCc1ccc(OCc2c(F)cccc2F)c(N=C(N)Cc2ccccc2)n1.Cl
InChIInChI=1S/C21H19F2N3O.ClH/c1-14-10-11-19(27-13-16-17(22)8-5-9-18(16)23)21(25-14)26-20(24)12-15-6-3-2-4-7-15;/h2-11H,12-13H2,1H3,(H2,24,25,26);1H
InChIKeySQJRANQPNCAKSY-UHFFFAOYSA-N
MW403.86 g/mol
LogP4.90
Rot. Bonds6

About N'-[3-[(2,6-difluorophenyl)methoxy]-6-methyl-2-pyridinyl]-2-phenylethanimidamide;hydrochloride

N'-[3-[(2,6-difluorophenyl)methoxy]-6-methyl-2-pyridinyl]-2-phenylethanimidamide;hydrochloride (PubChem CID 67780971) has the molecular formula C21H20ClF2N3O and a molecular weight of 403.86 g/mol. Its IUPAC name is N'-[3-[(2,6-difluorophenyl)methoxy]-6-methyl-2-pyridinyl]-2-phenylethanimidamide;hydrochloride.

Molecular Properties

Compound NameN'-[3-[(2,6-difluorophenyl)methoxy]-6-methyl-2-pyridinyl]-2-phenylethanimidamide;hydrochloride
PubChem CID67780971
Molecular FormulaC21H20ClF2N3O
Molecular Weight403.86 g/mol
Exact Mass403.13
IUPAC NameN'-[3-[(2,6-difluorophenyl)methoxy]-6-methyl-2-pyridinyl]-2-phenylethanimidamide;hydrochloride
SMILESCc1ccc(OCc2c(F)cccc2F)c(N=C(N)Cc2ccccc2)n1.Cl
InChIInChI=1S/C21H19F2N3O.ClH/c1-14-10-11-19(27-13-16-17(22)8-5-9-18(16)23)21(25-14)26-20(24)12-15-6-3-2-4-7-15;/h2-11H,12-13H2,1H3,(H2,24,25,26);1H
InChIKeySQJRANQPNCAKSY-UHFFFAOYSA-N
XLogP4.90
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 54.90
H-Bond Donors ≤ 51
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 N'-[3-[(2,6-difluorophenyl)methoxy]-6-methyl-2-pyridinyl]-2-phenylethanimidamide;hydrochloride?
The IUPAC name of N'-[3-[(2,6-difluorophenyl)methoxy]-6-methyl-2-pyridinyl]-2-phenylethanimidamide;hydrochloride (CID 67780971) is N'-[3-[(2,6-difluorophenyl)methoxy]-6-methyl-2-pyridinyl]-2-phenylethanimidamide;hydrochloride.
What is the SMILES notation for N'-[3-[(2,6-difluorophenyl)methoxy]-6-methyl-2-pyridinyl]-2-phenylethanimidamide;hydrochloride?
The canonical SMILES for N'-[3-[(2,6-difluorophenyl)methoxy]-6-methyl-2-pyridinyl]-2-phenylethanimidamide;hydrochloride is Cc1ccc(OCc2c(F)cccc2F)c(N=C(N)Cc2ccccc2)n1.Cl.
What is the InChIKey of N'-[3-[(2,6-difluorophenyl)methoxy]-6-methyl-2-pyridinyl]-2-phenylethanimidamide;hydrochloride?
The InChIKey is SQJRANQPNCAKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O.ClH/c1-14-10-11-19(27-13-16-17(22)8-5-9-18(16)23)21(25-14)26-20(24)12-15-6-3-2-4-7-15;/h2-11H,12-13H2,1H3,(H2,24,25,26);1H.
What are the key properties of N'-[3-[(2,6-difluorophenyl)methoxy]-6-methyl-2-pyridinyl]-2-phenylethanimidamide;hydrochloride?
N'-[3-[(2,6-difluorophenyl)methoxy]-6-methyl-2-pyridinyl]-2-phenylethanimidamide;hydrochloride has a molecular weight of 403.86 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(2,6-difluorophenyl)methoxy]-6-methyl-2-pyridinyl]-2-phenylethanimidamide;hydrochloride is sourced from PubChem (CID 67780971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).