3-[2-(2,4-difluorophenyl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

C17H26F2IN3 — CID 109499525

IUPAC3-[2-(2,4-difluorophenyl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCC(C)c1ccc(F)cc1F.I
InChIInChI=1S/C17H25F2N3.HI/c1-5-6-7-10-22(4)17(20-3)21-12-13(2)15-9-8-14(18)11-16(15)19;/h5,8-9,11,13H,1,6-7,10,12H2,2-4H3,(H,20,21);1H
InChIKeyKKGBHOLGIHMRDJ-UHFFFAOYSA-N
MW437.32 g/mol
LogP4.16
Rot. Bonds7

About 3-[2-(2,4-difluorophenyl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

3-[2-(2,4-difluorophenyl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109499525) has the molecular formula C17H26F2IN3 and a molecular weight of 437.32 g/mol. Its IUPAC name is 3-[2-(2,4-difluorophenyl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(2,4-difluorophenyl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109499525
Molecular FormulaC17H26F2IN3
Molecular Weight437.32 g/mol
Exact Mass437.11
IUPAC Name3-[2-(2,4-difluorophenyl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCC(C)c1ccc(F)cc1F.I
InChIInChI=1S/C17H25F2N3.HI/c1-5-6-7-10-22(4)17(20-3)21-12-13(2)15-9-8-14(18)11-16(15)19;/h5,8-9,11,13H,1,6-7,10,12H2,2-4H3,(H,20,21);1H
InChIKeyKKGBHOLGIHMRDJ-UHFFFAOYSA-N
XLogP4.16
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(2,5-difluorophenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498230
3-[3-(4-fluorophenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498917
3-[(4-fluoro-3-methylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498652
1,2-dimethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-1-pent-4-enylguanidine
CID 109496762
3-[2-[benzyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498256
methyl 3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide
CID 109496058
1-[2-(2,4-difluorophenyl)propyl]-2,3-dimethylguanidine
CID 86777925
3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497405
3-[2-(dimethylamino)-4-methylpentyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496708
3-[2-[cyclopropyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499441
1,2-dimethyl-3-(2-methyl-3-phenylmethoxypropyl)-1-pent-4-enylguanidine
CID 109498870
1-butyl-3-[2-(2,4-difluorophenyl)propyl]-2-methylguanidine
CID 111761323

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-difluorophenyl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-[2-(2,4-difluorophenyl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (CID 109499525) is 3-[2-(2,4-difluorophenyl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-[2-(2,4-difluorophenyl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-[2-(2,4-difluorophenyl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCC(C)c1ccc(F)cc1F.I.
What is the InChIKey of 3-[2-(2,4-difluorophenyl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is KKGBHOLGIHMRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3.HI/c1-5-6-7-10-22(4)17(20-3)21-12-13(2)15-9-8-14(18)11-16(15)19;/h5,8-9,11,13H,1,6-7,10,12H2,2-4H3,(H,20,21);1H.
What are the key properties of 3-[2-(2,4-difluorophenyl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
3-[2-(2,4-difluorophenyl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 437.32 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-difluorophenyl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109499525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).