1-[2-(3,5-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide

C14H22Cl2IN3O — CID 111236534

IUPAC1-[2-(3,5-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cc(Cl)cc(Cl)c1)NC(C)COC.I
InChIInChI=1S/C14H21Cl2N3O.HI/c1-10(9-20-3)19-14(17-2)18-5-4-11-6-12(15)8-13(16)7-11;/h6-8,10H,4-5,9H2,1-3H3,(H2,17,18,19);1H
InChIKeySLPYFWSXLFEAKT-UHFFFAOYSA-N
MW446.16 g/mol
LogP3.35
Rot. Bonds6

About 1-[2-(3,5-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide

1-[2-(3,5-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide (PubChem CID 111236534) has the molecular formula C14H22Cl2IN3O and a molecular weight of 446.16 g/mol. Its IUPAC name is 1-[2-(3,5-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
PubChem CID111236534
Molecular FormulaC14H22Cl2IN3O
Molecular Weight446.16 g/mol
Exact Mass445.02
IUPAC Name1-[2-(3,5-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cc(Cl)cc(Cl)c1)NC(C)COC.I
InChIInChI=1S/C14H21Cl2N3O.HI/c1-10(9-20-3)19-14(17-2)18-5-4-11-6-12(15)8-13(16)7-11;/h6-8,10H,4-5,9H2,1-3H3,(H2,17,18,19);1H
InChIKeySLPYFWSXLFEAKT-UHFFFAOYSA-N
XLogP3.35
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.16
LogP ≤ 53.35
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-(1-methoxypropan-2-yl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111234442
methyl 4-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111236302
1-(2-methoxyethyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237010
1-[3-(2,4-dichlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235536
1-[2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237884
1-[3-(2-chlorophenyl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111832737
1-[2-(4-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111513063
1-tert-butyl-3-[2-(3,5-dichlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110964836
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235810
1-(1-methoxypropan-2-yl)-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine
CID 111234435
1-[2-(3,4-difluorophenoxy)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111836767
1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine
CID 111236637

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide (CID 111236534) is 1-[2-(3,5-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide is C/N=C(/NCCc1cc(Cl)cc(Cl)c1)NC(C)COC.I.
What is the InChIKey of 1-[2-(3,5-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The InChIKey is SLPYFWSXLFEAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2N3O.HI/c1-10(9-20-3)19-14(17-2)18-5-4-11-6-12(15)8-13(16)7-11;/h6-8,10H,4-5,9H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(3,5-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
1-[2-(3,5-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide has a molecular weight of 446.16 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111236534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).