2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide

C17H24FIN4O — CID 110937651

IUPAC2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(C)C)c(F)c1)NCc1ccco1.I
InChIInChI=1S/C17H23FN4O.HI/c1-4-19-17(21-12-14-6-5-9-23-14)20-11-13-7-8-16(22(2)3)15(18)10-13;/h5-10H,4,11-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyPDPCXWRIKDJXQN-UHFFFAOYSA-N
MW446.31 g/mol
LogP3.36
Rot. Bonds6

About 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide

2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110937651) has the molecular formula C17H24FIN4O and a molecular weight of 446.31 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
PubChem CID110937651
Molecular FormulaC17H24FIN4O
Molecular Weight446.31 g/mol
Exact Mass446.10
IUPAC Name2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(C)C)c(F)c1)NCc1ccco1.I
InChIInChI=1S/C17H23FN4O.HI/c1-4-19-17(21-12-14-6-5-9-23-14)20-11-13-7-8-16(22(2)3)15(18)10-13;/h5-10H,4,11-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyPDPCXWRIKDJXQN-UHFFFAOYSA-N
XLogP3.36
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.31
LogP ≤ 53.36
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110926018
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938785
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 111544365
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938023
4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110938837
1-ethyl-2,3-bis(furan-2-ylmethyl)guanidine
CID 110938014
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111535038
N-ethyl-3-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110937719
2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111544430
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111355004
1-cyclopropyl-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine
CID 110988238
N-[3-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110938639

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide (CID 110937651) is 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N(C)C)c(F)c1)NCc1ccco1.I.
What is the InChIKey of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is PDPCXWRIKDJXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O.HI/c1-4-19-17(21-12-14-6-5-9-23-14)20-11-13-7-8-16(22(2)3)15(18)10-13;/h5-10H,4,11-12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide?
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 446.31 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110937651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).