1-[(2-chlorophenyl)methyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine

C18H23ClN4O — CID 111175173

IUPAC1-[(2-chlorophenyl)methyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccnc1OCC)NCc1ccccc1Cl
InChIInChI=1S/C18H23ClN4O/c1-3-20-18(22-12-14-8-5-6-10-16(14)19)23-13-15-9-7-11-21-17(15)24-4-2/h5-11H,3-4,12-13H2,1-2H3,(H2,20,22,23)
InChIKeyBIWNRTLFIXBRNQ-UHFFFAOYSA-N
MW346.86 g/mol
LogP3.39
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine

1-[(2-chlorophenyl)methyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine (PubChem CID 111175173) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine
PubChem CID111175173
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC Name1-[(2-chlorophenyl)methyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccnc1OCC)NCc1ccccc1Cl
InChIInChI=1S/C18H23ClN4O/c1-3-20-18(22-12-14-8-5-6-10-16(14)19)23-13-15-9-7-11-21-17(15)24-4-2/h5-11H,3-4,12-13H2,1-2H3,(H2,20,22,23)
InChIKeyBIWNRTLFIXBRNQ-UHFFFAOYSA-N
XLogP3.39
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 53.39
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

2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217032
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111957030
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939194
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897858
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine
CID 111788015
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004612
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522233
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111900055
1-cyclopropyl-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine
CID 110987740
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine
CID 109492726
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474282
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111175116

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine (CID 111175173) is 1-[(2-chlorophenyl)methyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1cccnc1OCC)NCc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine?
The InChIKey is BIWNRTLFIXBRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O/c1-3-20-18(22-12-14-8-5-6-10-16(14)19)23-13-15-9-7-11-21-17(15)24-4-2/h5-11H,3-4,12-13H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine?
1-[(2-chlorophenyl)methyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine has a molecular weight of 346.86 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111175173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).