1-tert-butyl-3-[2-(2,3-dichlorophenoxy)ethyl]-2-methylguanidine;hydroiodide

C14H22Cl2IN3O — CID 110964298

IUPAC1-tert-butyl-3-[2-(2,3-dichlorophenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOc1cccc(Cl)c1Cl)NC(C)(C)C.I
InChIInChI=1S/C14H21Cl2N3O.HI/c1-14(2,3)19-13(17-4)18-8-9-20-11-7-5-6-10(15)12(11)16;/h5-7H,8-9H2,1-4H3,(H2,17,18,19);1H
InChIKeyCAWAIMJOYPARLZ-UHFFFAOYSA-N
MW446.16 g/mol
LogP3.95
Rot. Bonds4

About 1-tert-butyl-3-[2-(2,3-dichlorophenoxy)ethyl]-2-methylguanidine;hydroiodide

1-tert-butyl-3-[2-(2,3-dichlorophenoxy)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 110964298) has the molecular formula C14H22Cl2IN3O and a molecular weight of 446.16 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(2,3-dichlorophenoxy)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(2,3-dichlorophenoxy)ethyl]-2-methylguanidine;hydroiodide
PubChem CID110964298
Molecular FormulaC14H22Cl2IN3O
Molecular Weight446.16 g/mol
Exact Mass445.02
IUPAC Name1-tert-butyl-3-[2-(2,3-dichlorophenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOc1cccc(Cl)c1Cl)NC(C)(C)C.I
InChIInChI=1S/C14H21Cl2N3O.HI/c1-14(2,3)19-13(17-4)18-8-9-20-11-7-5-6-10(15)12(11)16;/h5-7H,8-9H2,1-4H3,(H2,17,18,19);1H
InChIKeyCAWAIMJOYPARLZ-UHFFFAOYSA-N
XLogP3.95
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.16
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-[2-(2,3-dichlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110979757
N-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide
CID 110966880
1-tert-butyl-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine
CID 110967304
1-[2-(2,3-dichlorophenoxy)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110973285
1-tert-butyl-3-[3-(2-chlorophenyl)propyl]-2-methylguanidine
CID 111547129
2-[[[2-(2,3-dichlorophenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111364309
1-tert-butyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110964844
1-tert-butyl-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine
CID 109400727
2-[2-(2,3-dichlorophenoxy)ethylamino]acetic acid
CID 94694082
2-[2-(2,3-dichlorophenoxy)ethylamino]guanidine
CID 95469367
N-[2-[[[2-(2,3-dichlorophenoxy)ethylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111927912
1-[2-(2,3-dichlorophenoxy)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146674

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(2,3-dichlorophenoxy)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-[2-(2,3-dichlorophenoxy)ethyl]-2-methylguanidine;hydroiodide (CID 110964298) is 1-tert-butyl-3-[2-(2,3-dichlorophenoxy)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-[2-(2,3-dichlorophenoxy)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-[2-(2,3-dichlorophenoxy)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCOc1cccc(Cl)c1Cl)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-[2-(2,3-dichlorophenoxy)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is CAWAIMJOYPARLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2N3O.HI/c1-14(2,3)19-13(17-4)18-8-9-20-11-7-5-6-10(15)12(11)16;/h5-7H,8-9H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-tert-butyl-3-[2-(2,3-dichlorophenoxy)ethyl]-2-methylguanidine;hydroiodide?
1-tert-butyl-3-[2-(2,3-dichlorophenoxy)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 446.16 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(2,3-dichlorophenoxy)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110964298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).