1-[(3-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine

C19H21FN4O — CID 111681534

IUPAC1-[(3-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(/NCc1cccc(C#N)c1)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C19H21FN4O/c1-14(25-18-8-4-7-17(20)10-18)12-23-19(22-2)24-13-16-6-3-5-15(9-16)11-21/h3-10,14H,12-13H2,1-2H3,(H2,22,23,24)
InChIKeyMNHDQXUGLZNBCG-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.83
Rot. Bonds6

About 1-[(3-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine

1-[(3-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine (PubChem CID 111681534) has the molecular formula C19H21FN4O and a molecular weight of 340.40 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
PubChem CID111681534
Molecular FormulaC19H21FN4O
Molecular Weight340.40 g/mol
Exact Mass340.17
IUPAC Name1-[(3-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(/NCc1cccc(C#N)c1)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C19H21FN4O/c1-14(25-18-8-4-7-17(20)10-18)12-23-19(22-2)24-13-16-6-3-5-15(9-16)11-21/h3-10,14H,12-13H2,1-2H3,(H2,22,23,24)
InChIKeyMNHDQXUGLZNBCG-UHFFFAOYSA-N
XLogP2.83
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.83
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-[(4-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681671
1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492793
1-[2-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111681508
N-ethyl-3-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111680908
1-[2-(3-fluorophenoxy)propyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111681528
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681899
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111681804
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111681174
methyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111681647
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111680905
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111502904

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine (CID 111681534) is 1-[(3-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine is C/N=C(/NCc1cccc(C#N)c1)NCC(C)Oc1cccc(F)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine?
The InChIKey is MNHDQXUGLZNBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O/c1-14(25-18-8-4-7-17(20)10-18)12-23-19(22-2)24-13-16-6-3-5-15(9-16)11-21/h3-10,14H,12-13H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine?
1-[(3-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine has a molecular weight of 340.40 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111681534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).