1-(3-benzyl-2-pyridinyl)-1-[(4-chlorophenyl)methyl]guanidine

C20H19ClN4 — CID 67840275

IUPAC1-(3-benzyl-2-pyridinyl)-1-[(4-chlorophenyl)methyl]guanidine
SMILES[H]/N=C(\N)N(Cc1ccc(Cl)cc1)c1ncccc1Cc1ccccc1
InChIInChI=1S/C20H19ClN4/c21-18-10-8-16(9-11-18)14-25(20(22)23)19-17(7-4-12-24-19)13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H3,22,23)
InChIKeyVYRAWUUIJVJYIF-UHFFFAOYSA-N
MW350.85 g/mol
LogP4.23
Rot. Bonds5

About 1-(3-benzyl-2-pyridinyl)-1-[(4-chlorophenyl)methyl]guanidine

1-(3-benzyl-2-pyridinyl)-1-[(4-chlorophenyl)methyl]guanidine (PubChem CID 67840275) has the molecular formula C20H19ClN4 and a molecular weight of 350.85 g/mol. Its IUPAC name is 1-(3-benzyl-2-pyridinyl)-1-[(4-chlorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-benzyl-2-pyridinyl)-1-[(4-chlorophenyl)methyl]guanidine
PubChem CID67840275
Molecular FormulaC20H19ClN4
Molecular Weight350.85 g/mol
Exact Mass350.13
IUPAC Name1-(3-benzyl-2-pyridinyl)-1-[(4-chlorophenyl)methyl]guanidine
SMILES[H]/N=C(\N)N(Cc1ccc(Cl)cc1)c1ncccc1Cc1ccccc1
InChIInChI=1S/C20H19ClN4/c21-18-10-8-16(9-11-18)14-25(20(22)23)19-17(7-4-12-24-19)13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H3,22,23)
InChIKeyVYRAWUUIJVJYIF-UHFFFAOYSA-N
XLogP4.23
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-2-pyridinyl)-1-[(4-chlorophenyl)methyl]guanidine?
The IUPAC name of 1-(3-benzyl-2-pyridinyl)-1-[(4-chlorophenyl)methyl]guanidine (CID 67840275) is 1-(3-benzyl-2-pyridinyl)-1-[(4-chlorophenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-benzyl-2-pyridinyl)-1-[(4-chlorophenyl)methyl]guanidine?
The canonical SMILES for 1-(3-benzyl-2-pyridinyl)-1-[(4-chlorophenyl)methyl]guanidine is [H]/N=C(\N)N(Cc1ccc(Cl)cc1)c1ncccc1Cc1ccccc1.
What is the InChIKey of 1-(3-benzyl-2-pyridinyl)-1-[(4-chlorophenyl)methyl]guanidine?
The InChIKey is VYRAWUUIJVJYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4/c21-18-10-8-16(9-11-18)14-25(20(22)23)19-17(7-4-12-24-19)13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H3,22,23).
What are the key properties of 1-(3-benzyl-2-pyridinyl)-1-[(4-chlorophenyl)methyl]guanidine?
1-(3-benzyl-2-pyridinyl)-1-[(4-chlorophenyl)methyl]guanidine has a molecular weight of 350.85 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-2-pyridinyl)-1-[(4-chlorophenyl)methyl]guanidine is sourced from PubChem (CID 67840275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).