1-(3-chloro-4-methoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine

C18H20ClN3O2 — CID 111810166

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1C/N=C(\N)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C18H20ClN3O2/c1-3-10-24-16-7-5-4-6-13(16)12-21-18(20)22-14-8-9-17(23-2)15(19)11-14/h3-9,11H,1,10,12H2,2H3,(H3,20,21,22)
InChIKeyHSOXTRQHYYSOJG-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.84
Rot. Bonds7

About 1-(3-chloro-4-methoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine

1-(3-chloro-4-methoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine (PubChem CID 111810166) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
PubChem CID111810166
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1C/N=C(\N)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C18H20ClN3O2/c1-3-10-24-16-7-5-4-6-13(16)12-21-18(20)22-14-8-9-17(23-2)15(19)11-14/h3-9,11H,1,10,12H2,2H3,(H3,20,21,22)
InChIKeyHSOXTRQHYYSOJG-UHFFFAOYSA-N
XLogP3.84
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.84
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810172
1-(3-chloro-4-methoxyphenyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036325
1-(3-chloro-4-methoxyphenyl)-2-[(2-ethoxy-3-pyridinyl)methyl]guanidine
CID 111050768
1-tert-butyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810192
1-(3-chloro-4-methoxyphenyl)-2-[(4,6-dimethyl-3-pyridinyl)methyl]guanidine
CID 122098121
1-(3-chloro-4-methoxyphenyl)-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111053502
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-chloro-4-methoxyphenyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111050585
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine (CID 111810166) is 1-(3-chloro-4-methoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine is C=CCOc1ccccc1C/N=C(\N)Nc1ccc(OC)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The InChIKey is HSOXTRQHYYSOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-3-10-24-16-7-5-4-6-13(16)12-21-18(20)22-14-8-9-17(23-2)15(19)11-14/h3-9,11H,1,10,12H2,2H3,(H3,20,21,22).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine has a molecular weight of 345.83 g/mol, XLogP of 3.84, 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-[(2-prop-2-enoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111810166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).