1-(3-chloro-4-methoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide

C18H29ClIN3O2 — CID 111823252

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
SMILESCCCOC1(C/N=C(\N)Nc2ccc(OC)c(Cl)c2)CCCCC1.I
InChIInChI=1S/C18H28ClN3O2.HI/c1-3-11-24-18(9-5-4-6-10-18)13-21-17(20)22-14-7-8-16(23-2)15(19)12-14;/h7-8,12H,3-6,9-11,13H2,1-2H3,(H3,20,21,22);1H
InChIKeyJJMNLDXNFRWQBD-UHFFFAOYSA-N
MW481.81 g/mol
LogP4.82
Rot. Bonds7

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

1-(3-chloro-4-methoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111823252) has the molecular formula C18H29ClIN3O2 and a molecular weight of 481.81 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111823252
Molecular FormulaC18H29ClIN3O2
Molecular Weight481.81 g/mol
Exact Mass481.10
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
SMILESCCCOC1(C/N=C(\N)Nc2ccc(OC)c(Cl)c2)CCCCC1.I
InChIInChI=1S/C18H28ClN3O2.HI/c1-3-11-24-18(9-5-4-6-10-18)13-21-17(20)22-14-7-8-16(23-2)15(19)12-14;/h7-8,12H,3-6,9-11,13H2,1-2H3,(H3,20,21,22);1H
InChIKeyJJMNLDXNFRWQBD-UHFFFAOYSA-N
XLogP4.82
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.81
LogP ≤ 54.82
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

1-(3-chloro-4-methoxyphenyl)-2-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide
CID 111824580
1-(2,5-dimethoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine
CID 111823259
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
CID 120973790
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
1-(3-chloro-4-methoxyphenyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111038681
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine
CID 120728013
1-(3-chloro-4-methoxyphenyl)-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111818337
1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111078463
2-[2-(2-butoxyethoxy)ethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111821820

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide (CID 111823252) is 1-(3-chloro-4-methoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide is CCCOC1(C/N=C(\N)Nc2ccc(OC)c(Cl)c2)CCCCC1.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is JJMNLDXNFRWQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O2.HI/c1-3-11-24-18(9-5-4-6-10-18)13-21-17(20)22-14-7-8-16(23-2)15(19)12-14;/h7-8,12H,3-6,9-11,13H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 481.81 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111823252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).