1-benzyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine

C18H20N6 — CID 110952946

IUPAC1-benzyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1)NCc1ccnc(-n2ccnc2)c1
InChIInChI=1S/C18H20N6/c1-19-18(22-12-15-5-3-2-4-6-15)23-13-16-7-8-21-17(11-16)24-10-9-20-14-24/h2-11,14H,12-13H2,1H3,(H2,19,22,23)
InChIKeyJWXOAJQDRMRCEK-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.13
Rot. Bonds5

About 1-benzyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine

1-benzyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine (PubChem CID 110952946) has the molecular formula C18H20N6 and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-benzyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
PubChem CID110952946
Molecular FormulaC18H20N6
Molecular Weight320.40 g/mol
Exact Mass320.17
IUPAC Name1-benzyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1)NCc1ccnc(-n2ccnc2)c1
InChIInChI=1S/C18H20N6/c1-19-18(22-12-15-5-3-2-4-6-15)23-13-16-7-8-21-17(11-16)24-10-9-20-14-24/h2-11,14H,12-13H2,1H3,(H2,19,22,23)
InChIKeyJWXOAJQDRMRCEK-UHFFFAOYSA-N
XLogP2.13
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,3-diphenylpropyl)-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111233727
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005179
1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111229723
1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 109465250
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111683649
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111625748
1-[2-(2-fluorophenoxy)propyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111685053
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614953
1-(3-ethoxy-4-methylpentyl)-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111718548
1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954851
2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111088495
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111653516

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine?
The IUPAC name of 1-benzyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine (CID 110952946) is 1-benzyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-benzyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-benzyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccccc1)NCc1ccnc(-n2ccnc2)c1.
What is the InChIKey of 1-benzyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine?
The InChIKey is JWXOAJQDRMRCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6/c1-19-18(22-12-15-5-3-2-4-6-15)23-13-16-7-8-21-17(11-16)24-10-9-20-14-24/h2-11,14H,12-13H2,1H3,(H2,19,22,23).
What are the key properties of 1-benzyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine?
1-benzyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine has a molecular weight of 320.40 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine is sourced from PubChem (CID 110952946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).