1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

C21H29FN4O2 — CID 111402035

IUPAC1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccc(Oc2cccnc2)c(F)c1
InChIInChI=1S/C21H29FN4O2/c1-16(2)15-27-11-5-10-25-21(23-3)26-13-17-7-8-20(19(22)12-17)28-18-6-4-9-24-14-18/h4,6-9,12,14,16H,5,10-11,13,15H2,1-3H3,(H2,23,25,26)
InChIKeyYZXOKZXSZQTUAK-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.74
Rot. Bonds10

About 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111402035) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111402035
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Name1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccc(Oc2cccnc2)c(F)c1
InChIInChI=1S/C21H29FN4O2/c1-16(2)15-27-11-5-10-25-21(23-3)26-13-17-7-8-20(19(22)12-17)28-18-6-4-9-24-14-18/h4,6-9,12,14,16H,5,10-11,13,15H2,1-3H3,(H2,23,25,26)
InChIKeyYZXOKZXSZQTUAK-UHFFFAOYSA-N
XLogP3.74
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-2-methyl-3-pentylguanidine
CID 111129359
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939795
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228372
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-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409174
1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 110952626
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111237695
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-tert-butyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110964790
1-[(2-ethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881998
1-[(2,4-dimethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 111880107

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111402035) is 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is C/N=C(\NCCCOCC(C)C)NCc1ccc(Oc2cccnc2)c(F)c1.
What is the InChIKey of 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is YZXOKZXSZQTUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-16(2)15-27-11-5-10-25-21(23-3)26-13-17-7-8-20(19(22)12-17)28-18-6-4-9-24-14-18/h4,6-9,12,14,16H,5,10-11,13,15H2,1-3H3,(H2,23,25,26).
What are the key properties of 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 388.49 g/mol, XLogP of 3.74, 10 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]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111402035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).