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

C20H35FIN5 — CID 111017322

IUPAC1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCC(c2ccc(F)cc2)N(C)C)CC1.I
InChIInChI=1S/C20H34FN5.HI/c1-5-12-26-13-10-18(11-14-26)24-20(22-2)23-15-19(25(3)4)16-6-8-17(21)9-7-16;/h6-9,18-19H,5,10-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyHSCNVMIBPLCOAP-UHFFFAOYSA-N
MW491.44 g/mol
LogP3.09
Rot. Bonds7

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

1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111017322) has the molecular formula C20H35FIN5 and a molecular weight of 491.44 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111017322
Molecular FormulaC20H35FIN5
Molecular Weight491.44 g/mol
Exact Mass491.19
IUPAC Name1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCC(c2ccc(F)cc2)N(C)C)CC1.I
InChIInChI=1S/C20H34FN5.HI/c1-5-12-26-13-10-18(11-14-26)24-20(22-2)23-15-19(25(3)4)16-6-8-17(21)9-7-16;/h6-9,18-19H,5,10-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyHSCNVMIBPLCOAP-UHFFFAOYSA-N
XLogP3.09
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 53.09
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

1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018871
1-(2,2-diphenylethyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019164
1-[2-(3,4-difluorophenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111499945
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-cyclopropyl-2-methylguanidine
CID 111549385
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017263
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914923
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111016865
1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111867853
ethyl 4-[[N-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111755336
N-(4-fluorophenyl)-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]acetamide
CID 111018139
1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018480
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019232

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111017322) is 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCC(c2ccc(F)cc2)N(C)C)CC1.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is HSCNVMIBPLCOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FN5.HI/c1-5-12-26-13-10-18(11-14-26)24-20(22-2)23-15-19(25(3)4)16-6-8-17(21)9-7-16;/h6-9,18-19H,5,10-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 491.44 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111017322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).