1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine

C18H21FN4O2 — CID 111498938

IUPAC1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCc1ccco1)NCc1cc(C#N)ccc1F
InChIInChI=1S/C18H21FN4O2/c1-21-18(22-7-3-8-24-13-16-4-2-9-25-16)23-12-15-10-14(11-20)5-6-17(15)19/h2,4-6,9-10H,3,7-8,12-13H2,1H3,(H2,21,22,23)
InChIKeyCNUWHDGWEODTCX-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.56
Rot. Bonds8

About 1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine

1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine (PubChem CID 111498938) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
PubChem CID111498938
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCc1ccco1)NCc1cc(C#N)ccc1F
InChIInChI=1S/C18H21FN4O2/c1-21-18(22-7-3-8-24-13-16-4-2-9-25-16)23-12-15-10-14(11-20)5-6-17(15)19/h2,4-6,9-10H,3,7-8,12-13H2,1H3,(H2,21,22,23)
InChIKeyCNUWHDGWEODTCX-UHFFFAOYSA-N
XLogP2.56
TPSA82.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.56
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-cyanophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398760
1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111498919
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111367785
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111498354
1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111787101
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111521609
1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111787095
1-(3-butoxypropyl)-3-[(4-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111763992
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111400114
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111398434
1-[2-(3,4-difluorophenyl)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111501599
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111400033

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine (CID 111498938) is 1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCc1ccco1)NCc1cc(C#N)ccc1F.
What is the InChIKey of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The InChIKey is CNUWHDGWEODTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-21-18(22-7-3-8-24-13-16-4-2-9-25-16)23-12-15-10-14(11-20)5-6-17(15)19/h2,4-6,9-10H,3,7-8,12-13H2,1H3,(H2,21,22,23).
What are the key properties of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine has a molecular weight of 344.39 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111498938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).