1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine

C16H25FN4O — CID 111845377

IUPAC1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(C)c(F)c1)NCC1CN(C)CCO1
InChIInChI=1S/C16H25FN4O/c1-12-4-5-13(8-15(12)17)9-19-16(18-2)20-10-14-11-21(3)6-7-22-14/h4-5,8,14H,6-7,9-11H2,1-3H3,(H2,18,19,20)
InChIKeyBWZOWCSWGPVUOT-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.13
Rot. Bonds4

About 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine

1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine (PubChem CID 111845377) has the molecular formula C16H25FN4O and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
PubChem CID111845377
Molecular FormulaC16H25FN4O
Molecular Weight308.40 g/mol
Exact Mass308.20
IUPAC Name1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(C)c(F)c1)NCC1CN(C)CCO1
InChIInChI=1S/C16H25FN4O/c1-12-4-5-13(8-15(12)17)9-19-16(18-2)20-10-14-11-21(3)6-7-22-14/h4-5,8,14H,6-7,9-11H2,1-3H3,(H2,18,19,20)
InChIKeyBWZOWCSWGPVUOT-UHFFFAOYSA-N
XLogP1.13
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.13
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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Related Compounds

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111230709
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111847123
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111845664
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111134903
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111845747
1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 110934822
1-[(5-fluoro-2-morpholin-4-ylphenyl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 119141454
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111846633
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111417555
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111311534
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136737
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372583

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine (CID 111845377) is 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine is C/N=C(/NCc1ccc(C)c(F)c1)NCC1CN(C)CCO1.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine?
The InChIKey is BWZOWCSWGPVUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O/c1-12-4-5-13(8-15(12)17)9-19-16(18-2)20-10-14-11-21(3)6-7-22-14/h4-5,8,14H,6-7,9-11H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine?
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine has a molecular weight of 308.40 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine is sourced from PubChem (CID 111845377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).