2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine

C17H21ClN4O — CID 111131710

IUPAC2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCc1cccnc1OC
InChIInChI=1S/C17H21ClN4O/c1-3-19-17(21-11-13-6-8-15(18)9-7-13)22-12-14-5-4-10-20-16(14)23-2/h4-10H,3,11-12H2,1-2H3,(H2,19,21,22)
InChIKeyRJJOUHSOFNUWKV-UHFFFAOYSA-N
MW332.84 g/mol
LogP3.00
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine

2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine (PubChem CID 111131710) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine
PubChem CID111131710
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCc1cccnc1OC
InChIInChI=1S/C17H21ClN4O/c1-3-19-17(21-11-13-6-8-15(18)9-7-13)22-12-14-5-4-10-20-16(14)23-2/h4-10H,3,11-12H2,1-2H3,(H2,19,21,22)
InChIKeyRJJOUHSOFNUWKV-UHFFFAOYSA-N
XLogP3.00
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 53.00
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-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111243377
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111176633
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111854250
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111200277
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111200711
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111184117
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111900055
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900054
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111880227
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871170
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111131718
1-butyl-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111151098

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine (CID 111131710) is 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccc(Cl)cc1)NCc1cccnc1OC.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine?
The InChIKey is RJJOUHSOFNUWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-3-19-17(21-11-13-6-8-15(18)9-7-13)22-12-14-5-4-10-20-16(14)23-2/h4-10H,3,11-12H2,1-2H3,(H2,19,21,22).
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine?
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine has a molecular weight of 332.84 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111131710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).