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

C17H21ClN4O — CID 111182055

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCc1ccc(OC)cc1
InChIInChI=1S/C17H21ClN4O/c1-3-19-17(22-12-14-6-9-16(18)20-11-14)21-10-13-4-7-15(23-2)8-5-13/h4-9,11H,3,10,12H2,1-2H3,(H2,19,21,22)
InChIKeyPJXBWMDPNIOQMQ-UHFFFAOYSA-N
MW332.84 g/mol
LogP3.00
Rot. Bonds6

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

2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine (PubChem CID 111182055) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
PubChem CID111182055
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCc1ccc(OC)cc1
InChIInChI=1S/C17H21ClN4O/c1-3-19-17(22-12-14-6-9-16(18)20-11-14)21-10-13-4-7-15(23-2)8-5-13/h4-9,11H,3,10,12H2,1-2H3,(H2,19,21,22)
InChIKeyPJXBWMDPNIOQMQ-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': '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

2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245271
1-benzyl-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 110954805
1-ethyl-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111181237
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine
CID 111181787
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111183940
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111679562
1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111182936
2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 110953544
1-[(2-chlorophenyl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
CID 111174372
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181554
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111183621
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-ethylbutyl)guanidine
CID 111891297

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine (CID 111182055) is 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(Cl)nc1)NCc1ccc(OC)cc1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine?
The InChIKey is PJXBWMDPNIOQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-3-19-17(22-12-14-6-9-16(18)20-11-14)21-10-13-4-7-15(23-2)8-5-13/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-methoxyphenyl)methyl]guanidine?
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)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-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111182055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).