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

C17H21ClN4O — CID 111170723

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(OC)cc1)NCc1ccc(Cl)nc1
InChIInChI=1S/C17H21ClN4O/c1-19-17(22-12-14-5-8-16(18)21-11-14)20-10-9-13-3-6-15(23-2)7-4-13/h3-8,11H,9-10,12H2,1-2H3,(H2,19,20,22)
InChIKeyMFQSVDSFNKQXFA-UHFFFAOYSA-N
MW332.84 g/mol
LogP2.65
Rot. Bonds6

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

1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 111170723) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
PubChem CID111170723
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(OC)cc1)NCc1ccc(Cl)nc1
InChIInChI=1S/C17H21ClN4O/c1-19-17(22-12-14-5-8-16(18)21-11-14)20-10-9-13-3-6-15(23-2)7-4-13/h3-8,11H,9-10,12H2,1-2H3,(H2,19,20,22)
InChIKeyMFQSVDSFNKQXFA-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
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

1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170748
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171081
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199204
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171350
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362744
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377661
1-[(4-chlorophenyl)methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111131908
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111170675
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969434
1-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111183561
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111169337
1-[(4-cyanophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111171391

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine (CID 111170723) is 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine is C/N=C(/NCCc1ccc(OC)cc1)NCc1ccc(Cl)nc1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is MFQSVDSFNKQXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-19-17(22-12-14-5-8-16(18)21-11-14)20-10-9-13-3-6-15(23-2)7-4-13/h3-8,11H,9-10,12H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine?
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 332.84 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111170723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).