1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine

C21H25ClN6 — CID 111295097

IUPAC1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)N(C)Cc1ccccc1Cl
InChIInChI=1S/C21H25ClN6/c1-4-23-21(27(3)15-18-7-5-6-8-19(18)22)26-14-17-9-10-20(25-13-17)28-12-11-24-16(28)2/h5-13H,4,14-15H2,1-3H3,(H,23,26)
InChIKeyYEVOWBVMZYHEEG-UHFFFAOYSA-N
MW396.93 g/mol
LogP3.83
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine

1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111295097) has the molecular formula C21H25ClN6 and a molecular weight of 396.93 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111295097
Molecular FormulaC21H25ClN6
Molecular Weight396.93 g/mol
Exact Mass396.18
IUPAC Name1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)N(C)Cc1ccccc1Cl
InChIInChI=1S/C21H25ClN6/c1-4-23-21(27(3)15-18-7-5-6-8-19(18)22)26-14-17-9-10-20(25-13-17)28-12-11-24-16(28)2/h5-13H,4,14-15H2,1-3H3,(H,23,26)
InChIKeyYEVOWBVMZYHEEG-UHFFFAOYSA-N
XLogP3.83
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.93
LogP ≤ 53.83
H-Bond Donors ≤ 51
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-ethyl-3-[(2-fluorophenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111266778
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111282237
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111282236
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111363020
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111306337
1-cyclopropyl-3-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 110987854
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111938401
1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906077
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109408582
N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221437
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111282060
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
CID 111294681

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine (CID 111295097) is 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)N(C)Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is YEVOWBVMZYHEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6/c1-4-23-21(27(3)15-18-7-5-6-8-19(18)22)26-14-17-9-10-20(25-13-17)28-12-11-24-16(28)2/h5-13H,4,14-15H2,1-3H3,(H,23,26).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 396.93 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111295097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).