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

C18H29ClIN3O2 — CID 110958920

IUPAC1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
SMILESCCOc1c(Cl)cc(CN/C(=N\C)NC2CCCCC2)cc1OC.I
InChIInChI=1S/C18H28ClN3O2.HI/c1-4-24-17-15(19)10-13(11-16(17)23-3)12-21-18(20-2)22-14-8-6-5-7-9-14;/h10-11,14H,4-9,12H2,1-3H3,(H2,20,21,22);1H
InChIKeyCNQDTVOLTJMXBH-UHFFFAOYSA-N
MW481.81 g/mol
LogP4.36
Rot. Bonds6

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

1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide (PubChem CID 110958920) has the molecular formula C18H29ClIN3O2 and a molecular weight of 481.81 g/mol. Its IUPAC name is 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
PubChem CID110958920
Molecular FormulaC18H29ClIN3O2
Molecular Weight481.81 g/mol
Exact Mass481.10
IUPAC Name1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
SMILESCCOc1c(Cl)cc(CN/C(=N\C)NC2CCCCC2)cc1OC.I
InChIInChI=1S/C18H28ClN3O2.HI/c1-4-24-17-15(19)10-13(11-16(17)23-3)12-21-18(20-2)22-14-8-6-5-7-9-14;/h10-11,14H,4-9,12H2,1-3H3,(H2,20,21,22);1H
InChIKeyCNQDTVOLTJMXBH-UHFFFAOYSA-N
XLogP4.36
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.81
LogP ≤ 54.36
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-ethoxy-5-methoxyphenyl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110992226
1-cyclohexyl-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110958176
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111867290
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109439541
1-butan-2-yl-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110945665
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 2962391
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942154
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940446
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110982553
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine
CID 111624552
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111215665
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136029

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide (CID 110958920) is 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide is CCOc1c(Cl)cc(CN/C(=N\C)NC2CCCCC2)cc1OC.I.
What is the InChIKey of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide?
The InChIKey is CNQDTVOLTJMXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O2.HI/c1-4-24-17-15(19)10-13(11-16(17)23-3)12-21-18(20-2)22-14-8-6-5-7-9-14;/h10-11,14H,4-9,12H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide?
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide has a molecular weight of 481.81 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110958920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).