1-[2-(4-chlorophenyl)ethyl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide

C20H27ClFIN4 — CID 111828536

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(Cl)cc1)NCc1ccc(F)c(CN(C)C)c1.I
InChIInChI=1S/C20H26ClFN4.HI/c1-23-20(24-11-10-15-4-7-18(21)8-5-15)25-13-16-6-9-19(22)17(12-16)14-26(2)3;/h4-9,12H,10-11,13-14H2,1-3H3,(H2,23,24,25);1H
InChIKeyNIDPUOSQOBSKSD-UHFFFAOYSA-N
MW504.82 g/mol
LogP4.07
Rot. Bonds7

About 1-[2-(4-chlorophenyl)ethyl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide

1-[2-(4-chlorophenyl)ethyl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111828536) has the molecular formula C20H27ClFIN4 and a molecular weight of 504.82 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111828536
Molecular FormulaC20H27ClFIN4
Molecular Weight504.82 g/mol
Exact Mass504.10
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(Cl)cc1)NCc1ccc(F)c(CN(C)C)c1.I
InChIInChI=1S/C20H26ClFN4.HI/c1-23-20(24-11-10-15-4-7-18(21)8-5-15)25-13-16-6-9-19(22)17(12-16)14-26(2)3;/h4-9,12H,10-11,13-14H2,1-3H3,(H2,23,24,25);1H
InChIKeyNIDPUOSQOBSKSD-UHFFFAOYSA-N
XLogP4.07
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.82
LogP ≤ 54.07
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-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111828023
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111831995
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111831061
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111831601
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853019
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111810512
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-chloro-4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111380016
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111829266
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109446424
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295635
1-[2-(4-chlorophenyl)ethyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111196791
1-[(4-chlorophenyl)methyl]-2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-ethylguanidine
CID 111827503

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide (CID 111828536) is 1-[2-(4-chlorophenyl)ethyl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccc(Cl)cc1)NCc1ccc(F)c(CN(C)C)c1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is NIDPUOSQOBSKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN4.HI/c1-23-20(24-11-10-15-4-7-18(21)8-5-15)25-13-16-6-9-19(22)17(12-16)14-26(2)3;/h4-9,12H,10-11,13-14H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?
1-[2-(4-chlorophenyl)ethyl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 504.82 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111828536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).