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

C16H19ClN4O — CID 111131126

IUPAC1-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(Cl)cc1)NCc1ccnc(OC)c1
InChIInChI=1S/C16H19ClN4O/c1-18-16(20-10-12-3-5-14(17)6-4-12)21-11-13-7-8-19-15(9-13)22-2/h3-9H,10-11H2,1-2H3,(H2,18,20,21)
InChIKeyKSBYQYXSKCGILS-UHFFFAOYSA-N
MW318.81 g/mol
LogP2.61
Rot. Bonds5

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

1-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine (PubChem CID 111131126) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
PubChem CID111131126
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(Cl)cc1)NCc1ccnc(OC)c1
InChIInChI=1S/C16H19ClN4O/c1-18-16(20-10-12-3-5-14(17)6-4-12)21-11-13-7-8-19-15(9-13)22-2/h3-9H,10-11H2,1-2H3,(H2,18,20,21)
InChIKeyKSBYQYXSKCGILS-UHFFFAOYSA-N
XLogP2.61
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.61
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-[(4-chlorophenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111131711
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111131707
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228262
1-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111294199
1-[(2,5-difluorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111902346
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377664
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243711
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002774
1-[2-(4-chlorophenoxy)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111308552
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231831
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111131644
1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111209549

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine (CID 111131126) is 1-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccc(Cl)cc1)NCc1ccnc(OC)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine?
The InChIKey is KSBYQYXSKCGILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-18-16(20-10-12-3-5-14(17)6-4-12)21-11-13-7-8-19-15(9-13)22-2/h3-9H,10-11H2,1-2H3,(H2,18,20,21).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine?
1-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine has a molecular weight of 318.81 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111131126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).