1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine

C18H23FN4O2 — CID 111237695

IUPAC1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
SMILESC/N=C(/NCc1ccc(Oc2cccnc2)c(F)c1)NC(C)COC
InChIInChI=1S/C18H23FN4O2/c1-13(12-24-3)23-18(20-2)22-10-14-6-7-17(16(19)9-14)25-15-5-4-8-21-11-15/h4-9,11,13H,10,12H2,1-3H3,(H2,20,22,23)
InChIKeyVTCXFIIKTPGUFD-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.71
Rot. Bonds7

About 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine

1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine (PubChem CID 111237695) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
PubChem CID111237695
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
SMILESC/N=C(/NCc1ccc(Oc2cccnc2)c(F)c1)NC(C)COC
InChIInChI=1S/C18H23FN4O2/c1-13(12-24-3)23-18(20-2)22-10-14-6-7-17(16(19)9-14)25-15-5-4-8-21-11-15/h4-9,11,13H,10,12H2,1-3H3,(H2,20,22,23)
InChIKeyVTCXFIIKTPGUFD-UHFFFAOYSA-N
XLogP2.71
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.71
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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Related Compounds

1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939795
1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 110952626
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 111846945
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402035
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228372
1-tert-butyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110964790
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135152
1-[(2,5-difluorophenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 111903459
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-pentylguanidine
CID 111129359
1-[(2,4-dimethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 111880107
1-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111235851
1-[(2-ethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881998

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The IUPAC name of 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine (CID 111237695) is 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine.
What is the SMILES notation for 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The canonical SMILES for 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine is C/N=C(/NCc1ccc(Oc2cccnc2)c(F)c1)NC(C)COC.
What is the InChIKey of 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The InChIKey is VTCXFIIKTPGUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-13(12-24-3)23-18(20-2)22-10-14-6-7-17(16(19)9-14)25-15-5-4-8-21-11-15/h4-9,11,13H,10,12H2,1-3H3,(H2,20,22,23).
What are the key properties of 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine has a molecular weight of 346.41 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine is sourced from PubChem (CID 111237695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).