1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine

C16H19ClFN3O — CID 110061124

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCCc1ccco1)N(C)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H19ClFN3O/c1-19-16(20-8-7-13-4-3-9-22-13)21(2)11-12-5-6-14(17)15(18)10-12/h3-6,9-10H,7-8,11H2,1-2H3,(H,19,20)
InChIKeyFOHVVTWDVXXPDJ-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.32
Rot. Bonds5

About 1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine

1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine (PubChem CID 110061124) has the molecular formula C16H19ClFN3O and a molecular weight of 323.80 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine
PubChem CID110061124
Molecular FormulaC16H19ClFN3O
Molecular Weight323.80 g/mol
Exact Mass323.12
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCCc1ccco1)N(C)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H19ClFN3O/c1-19-16(20-8-7-13-4-3-9-22-13)21(2)11-12-5-6-14(17)15(18)10-12/h3-6,9-10H,7-8,11H2,1-2H3,(H,19,20)
InChIKeyFOHVVTWDVXXPDJ-UHFFFAOYSA-N
XLogP3.32
TPSA40.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111366872
2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110061122
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine
CID 111287775
2-[[[(3,4-dichlorophenyl)methyl-methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110053525
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-1-methylguanidine
CID 110053662
2-[[[(4-chlorophenyl)methyl-methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110053495
3-[2-(3-fluorophenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111286469
3-[2-(furan-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111281190
3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111414604
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111306058
3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422858
1-[(4-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111307325

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine (CID 110061124) is 1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine is C/N=C(\NCCc1ccco1)N(C)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine?
The InChIKey is FOHVVTWDVXXPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O/c1-19-16(20-8-7-13-4-3-9-22-13)21(2)11-12-5-6-14(17)15(18)10-12/h3-6,9-10H,7-8,11H2,1-2H3,(H,19,20).
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine?
1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine has a molecular weight of 323.80 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine is sourced from PubChem (CID 110061124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).