2-(2-benzylcyclopropyl)-1-(3-chloro-4-methoxyphenyl)guanidine

C18H20ClN3O — CID 119148305

IUPAC2-(2-benzylcyclopropyl)-1-(3-chloro-4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/C2CC2Cc2ccccc2)cc1Cl
InChIInChI=1S/C18H20ClN3O/c1-23-17-8-7-14(11-15(17)19)21-18(20)22-16-10-13(16)9-12-5-3-2-4-6-12/h2-8,11,13,16H,9-10H2,1H3,(H3,20,21,22)
InChIKeyCHQAJGTYRULDGG-UHFFFAOYSA-N
MW329.83 g/mol
LogP3.71
Rot. Bonds5

About 2-(2-benzylcyclopropyl)-1-(3-chloro-4-methoxyphenyl)guanidine

2-(2-benzylcyclopropyl)-1-(3-chloro-4-methoxyphenyl)guanidine (PubChem CID 119148305) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is 2-(2-benzylcyclopropyl)-1-(3-chloro-4-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-(2-benzylcyclopropyl)-1-(3-chloro-4-methoxyphenyl)guanidine
PubChem CID119148305
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name2-(2-benzylcyclopropyl)-1-(3-chloro-4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/C2CC2Cc2ccccc2)cc1Cl
InChIInChI=1S/C18H20ClN3O/c1-23-17-8-7-14(11-15(17)19)21-18(20)22-16-10-13(16)9-12-5-3-2-4-6-12/h2-8,11,13,16H,9-10H2,1H3,(H3,20,21,22)
InChIKeyCHQAJGTYRULDGG-UHFFFAOYSA-N
XLogP3.71
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-phenylethyl)guanidine
CID 111022915
1-(3-chloro-4-methoxyphenyl)-2-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine
CID 122097961
1-(3-chloro-4-methoxyphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111819302
1-(3-chloro-4-methoxyphenyl)-2-[3-(2-fluorophenyl)cyclobutyl]guanidine
CID 120671586
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111059159
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111059158
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111066825
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylcyclopropyl)-1-(3-chloro-4-methoxyphenyl)guanidine?
The IUPAC name of 2-(2-benzylcyclopropyl)-1-(3-chloro-4-methoxyphenyl)guanidine (CID 119148305) is 2-(2-benzylcyclopropyl)-1-(3-chloro-4-methoxyphenyl)guanidine.
What is the SMILES notation for 2-(2-benzylcyclopropyl)-1-(3-chloro-4-methoxyphenyl)guanidine?
The canonical SMILES for 2-(2-benzylcyclopropyl)-1-(3-chloro-4-methoxyphenyl)guanidine is COc1ccc(N/C(N)=N/C2CC2Cc2ccccc2)cc1Cl.
What is the InChIKey of 2-(2-benzylcyclopropyl)-1-(3-chloro-4-methoxyphenyl)guanidine?
The InChIKey is CHQAJGTYRULDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-23-17-8-7-14(11-15(17)19)21-18(20)22-16-10-13(16)9-12-5-3-2-4-6-12/h2-8,11,13,16H,9-10H2,1H3,(H3,20,21,22).
What are the key properties of 2-(2-benzylcyclopropyl)-1-(3-chloro-4-methoxyphenyl)guanidine?
2-(2-benzylcyclopropyl)-1-(3-chloro-4-methoxyphenyl)guanidine has a molecular weight of 329.83 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylcyclopropyl)-1-(3-chloro-4-methoxyphenyl)guanidine is sourced from PubChem (CID 119148305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).