1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide

C20H31ClFIN4 — CID 111568960

IUPAC1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(C2CC2)C1)NCC(C)(C)c1ccc(F)cc1Cl.I
InChIInChI=1S/C20H30ClFN4.HI/c1-20(2,17-7-4-15(22)10-18(17)21)13-25-19(23-3)24-11-14-8-9-26(12-14)16-5-6-16;/h4,7,10,14,16H,5-6,8-9,11-13H2,1-3H3,(H2,23,24,25);1H
InChIKeyWIZUCUOQIKAHOQ-UHFFFAOYSA-N
MW508.85 g/mol
LogP4.02
Rot. Bonds6

About 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111568960) has the molecular formula C20H31ClFIN4 and a molecular weight of 508.85 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111568960
Molecular FormulaC20H31ClFIN4
Molecular Weight508.85 g/mol
Exact Mass508.13
IUPAC Name1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(C2CC2)C1)NCC(C)(C)c1ccc(F)cc1Cl.I
InChIInChI=1S/C20H30ClFN4.HI/c1-20(2,17-7-4-15(22)10-18(17)21)13-25-19(23-3)24-11-14-8-9-26(12-14)16-5-6-16;/h4,7,10,14,16H,5-6,8-9,11-13H2,1-3H3,(H2,23,24,25);1H
InChIKeyWIZUCUOQIKAHOQ-UHFFFAOYSA-N
XLogP4.02
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.85
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111569104
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111568949
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111845664
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111569352
1-[2-(3-chlorophenyl)ethyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111357587
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methylguanidine
CID 111569189
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111569262
1-[3-[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111569358
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682034
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111569257
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847808
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111569308

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 111568960) is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC1CCN(C2CC2)C1)NCC(C)(C)c1ccc(F)cc1Cl.I.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is WIZUCUOQIKAHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClFN4.HI/c1-20(2,17-7-4-15(22)10-18(17)21)13-25-19(23-3)24-11-14-8-9-26(12-14)16-5-6-16;/h4,7,10,14,16H,5-6,8-9,11-13H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 508.85 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111568960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).