1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine

C17H20Cl2N4 — CID 111357504

IUPAC1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCCc1cccc(Cl)c1
InChIInChI=1S/C17H20Cl2N4/c1-2-20-17(23-12-14-6-7-16(19)22-11-14)21-9-8-13-4-3-5-15(18)10-13/h3-7,10-11H,2,8-9,12H2,1H3,(H2,20,21,23)
InChIKeyACAIKBBXOIEVKT-UHFFFAOYSA-N
MW351.28 g/mol
LogP3.69
Rot. Bonds6

About 1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine

1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine (PubChem CID 111357504) has the molecular formula C17H20Cl2N4 and a molecular weight of 351.28 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
PubChem CID111357504
Molecular FormulaC17H20Cl2N4
Molecular Weight351.28 g/mol
Exact Mass350.11
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCCc1cccc(Cl)c1
InChIInChI=1S/C17H20Cl2N4/c1-2-20-17(23-12-14-6-7-16(19)22-11-14)21-9-8-13-4-3-5-15(18)10-13/h3-7,10-11H,2,8-9,12H2,1H3,(H2,20,21,23)
InChIKeyACAIKBBXOIEVKT-UHFFFAOYSA-N
XLogP3.69
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 53.69
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-[2-(3-chlorophenyl)ethyl]-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111357913
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110970323
1-benzyl-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 110954805
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111516956
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 111358042
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111358024
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580072
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
CID 111358486
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111357952
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-ethylbutyl)guanidine
CID 111891297
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111832901
2-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
CID 111574725

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine (CID 111357504) is 1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(Cl)nc1)NCCc1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine?
The InChIKey is ACAIKBBXOIEVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4/c1-2-20-17(23-12-14-6-7-16(19)22-11-14)21-9-8-13-4-3-5-15(18)10-13/h3-7,10-11H,2,8-9,12H2,1H3,(H2,20,21,23).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine?
1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine has a molecular weight of 351.28 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111357504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).