2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide

C16H27ClIN3O2 — CID 111068550

IUPAC2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCCOc1c(Cl)cc(C/N=C(\N)NCCC(C)C)cc1OC.I
InChIInChI=1S/C16H26ClN3O2.HI/c1-5-22-15-13(17)8-12(9-14(15)21-4)10-20-16(18)19-7-6-11(2)3;/h8-9,11H,5-7,10H2,1-4H3,(H3,18,19,20);1H
InChIKeyLJTAJMVOVXMNJF-UHFFFAOYSA-N
MW455.77 g/mol
LogP3.82
Rot. Bonds8

About 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide

2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111068550) has the molecular formula C16H27ClIN3O2 and a molecular weight of 455.77 g/mol. Its IUPAC name is 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111068550
Molecular FormulaC16H27ClIN3O2
Molecular Weight455.77 g/mol
Exact Mass455.08
IUPAC Name2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCCOc1c(Cl)cc(C/N=C(\N)NCCC(C)C)cc1OC.I
InChIInChI=1S/C16H26ClN3O2.HI/c1-5-22-15-13(17)8-12(9-14(15)21-4)10-20-16(18)19-7-6-11(2)3;/h8-9,11H,5-7,10H2,1-4H3,(H3,18,19,20);1H
InChIKeyLJTAJMVOVXMNJF-UHFFFAOYSA-N
XLogP3.82
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.77
LogP ≤ 53.82
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

2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111068560
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925925
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111068545
1-butyl-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-ethylguanidine
CID 111150358
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111095698
2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111049424
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111021913
1-tert-butyl-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]guanidine
CID 111088373
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111101114
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111088393
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626817
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963318

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide (CID 111068550) is 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide is CCOc1c(Cl)cc(C/N=C(\N)NCCC(C)C)cc1OC.I.
What is the InChIKey of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is LJTAJMVOVXMNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O2.HI/c1-5-22-15-13(17)8-12(9-14(15)21-4)10-20-16(18)19-7-6-11(2)3;/h8-9,11H,5-7,10H2,1-4H3,(H3,18,19,20);1H.
What are the key properties of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 455.77 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111068550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).