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

C13H18ClN3O — CID 119147887

IUPAC1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCC2CC2)cc1Cl
InChIInChI=1S/C13H18ClN3O/c1-18-12-5-4-10(8-11(12)14)17-13(15)16-7-6-9-2-3-9/h4-5,8-9H,2-3,6-7H2,1H3,(H3,15,16,17)
InChIKeyKSSFQPKXBJTYFV-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.88
Rot. Bonds5

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

1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine (PubChem CID 119147887) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine
PubChem CID119147887
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCC2CC2)cc1Cl
InChIInChI=1S/C13H18ClN3O/c1-18-12-5-4-10(8-11(12)14)17-13(15)16-7-6-9-2-3-9/h4-5,8-9H,2-3,6-7H2,1H3,(H3,15,16,17)
InChIKeyKSSFQPKXBJTYFV-UHFFFAOYSA-N
XLogP2.88
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.88
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-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041882
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-chloro-4-methoxyphenyl)-2-(cyclobutylmethyl)guanidine
CID 119118884
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
2-(2-cyclopropylethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111814605
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
1-(3-chloro-4-methoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111818606
2-(2-tert-butylsulfonylethyl)-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111812177
2-[2-(2-butoxyethoxy)ethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111821820
1-(3-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxypropyl)guanidine
CID 111026154

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine (CID 119147887) is 1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine is COc1ccc(N/C(N)=N/CCC2CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine?
The InChIKey is KSSFQPKXBJTYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-18-12-5-4-10(8-11(12)14)17-13(15)16-7-6-9-2-3-9/h4-5,8-9H,2-3,6-7H2,1H3,(H3,15,16,17).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine?
1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine has a molecular weight of 267.76 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine is sourced from PubChem (CID 119147887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).