1-(3-chloro-4-methoxyphenyl)-2-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine

C18H20ClN3O2 — CID 122097961

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine
SMILESCOc1cccc([C@@H]2C[C@H]2/N=C(\N)Nc2ccc(OC)c(Cl)c2)c1
InChIInChI=1S/C18H20ClN3O2/c1-23-13-5-3-4-11(8-13)14-10-16(14)22-18(20)21-12-6-7-17(24-2)15(19)9-12/h3-9,14,16H,10H2,1-2H3,(H3,20,21,22)/t14-,16+/m0/s1
InChIKeyGHBWIQRXIIDILQ-GOEBONIOSA-N
MW345.83 g/mol
LogP3.64
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine

1-(3-chloro-4-methoxyphenyl)-2-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine (PubChem CID 122097961) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine
PubChem CID122097961
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine
SMILESCOc1cccc([C@@H]2C[C@H]2/N=C(\N)Nc2ccc(OC)c(Cl)c2)c1
InChIInChI=1S/C18H20ClN3O2/c1-23-13-5-3-4-11(8-13)14-10-16(14)22-18(20)21-12-6-7-17(24-2)15(19)9-12/h3-9,14,16H,10H2,1-2H3,(H3,20,21,22)/t14-,16+/m0/s1
InChIKeyGHBWIQRXIIDILQ-GOEBONIOSA-N
XLogP3.64
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.64
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'}

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111069239
1-(3-chloro-4-methoxyphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111819302
2-(2-benzylcyclopropyl)-1-(3-chloro-4-methoxyphenyl)guanidine
CID 119148305
2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 120671424
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111815333
2-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 119148151
1-(3-chloro-4-methoxyphenyl)-2-[3-(2-fluorophenyl)cyclobutyl]guanidine
CID 120671586
1-(2,5-dimethoxyphenyl)-2-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine
CID 111818806
1-(3,4-dimethoxyphenyl)-2-(2-methylcyclopropyl)guanidine
CID 111069220
1-(3-chloro-4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
CID 122125992
1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide
CID 120514305
2-[3-(3-chloro-4-fluorophenyl)cyclobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 120679887

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine (CID 122097961) is 1-(3-chloro-4-methoxyphenyl)-2-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine is COc1cccc([C@@H]2C[C@H]2/N=C(\N)Nc2ccc(OC)c(Cl)c2)c1.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine?
The InChIKey is GHBWIQRXIIDILQ-GOEBONIOSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-23-13-5-3-4-11(8-13)14-10-16(14)22-18(20)21-12-6-7-17(24-2)15(19)9-12/h3-9,14,16H,10H2,1-2H3,(H3,20,21,22)/t14-,16+/m0/s1.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine has a molecular weight of 345.83 g/mol, XLogP of 3.64, 5 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-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine is sourced from PubChem (CID 122097961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).