2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine

C17H21ClN4 — CID 111245271

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCc1ccc(C)cc1
InChIInChI=1S/C17H21ClN4/c1-3-19-17(21-10-14-6-4-13(2)5-7-14)22-12-15-8-9-16(18)20-11-15/h4-9,11H,3,10,12H2,1-2H3,(H2,19,21,22)
InChIKeyUANCLCHBLPTCAT-UHFFFAOYSA-N
MW316.84 g/mol
LogP3.30
Rot. Bonds5

About 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine

2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine (PubChem CID 111245271) has the molecular formula C17H21ClN4 and a molecular weight of 316.84 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine
PubChem CID111245271
Molecular FormulaC17H21ClN4
Molecular Weight316.84 g/mol
Exact Mass316.15
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCc1ccc(C)cc1
InChIInChI=1S/C17H21ClN4/c1-3-19-17(21-10-14-6-4-13(2)5-7-14)22-12-15-8-9-16(18)20-11-15/h4-9,11H,3,10,12H2,1-2H3,(H2,19,21,22)
InChIKeyUANCLCHBLPTCAT-UHFFFAOYSA-N
XLogP3.30
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.84
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 110954805
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 111182055
1-[(2-chlorophenyl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
CID 111174372
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898616
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-ethylbutyl)guanidine
CID 111891297
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111533798
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580072
1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
CID 111357504
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685698
2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111692007
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243677
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950097

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine (CID 111245271) is 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(Cl)nc1)NCc1ccc(C)cc1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine?
The InChIKey is UANCLCHBLPTCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4/c1-3-19-17(21-10-14-6-4-13(2)5-7-14)22-12-15-8-9-16(18)20-11-15/h4-9,11H,3,10,12H2,1-2H3,(H2,19,21,22).
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine?
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine has a molecular weight of 316.84 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111245271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).