1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

C18H28N6O — CID 111401735

IUPAC1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccc(-n2ccnc2)nc1
InChIInChI=1S/C18H28N6O/c1-15(2)13-25-10-4-7-21-18(19-3)23-12-16-5-6-17(22-11-16)24-9-8-20-14-24/h5-6,8-9,11,14-15H,4,7,10,12-13H2,1-3H3,(H2,19,21,23)
InChIKeyUJZWMSASVFLGGI-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.00
Rot. Bonds9

About 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111401735) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111401735
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccc(-n2ccnc2)nc1
InChIInChI=1S/C18H28N6O/c1-15(2)13-25-10-4-7-21-18(19-3)23-12-16-5-6-17(22-11-16)24-9-8-20-14-24/h5-6,8-9,11,14-15H,4,7,10,12-13H2,1-3H3,(H2,19,21,23)
InChIKeyUJZWMSASVFLGGI-UHFFFAOYSA-N
XLogP2.00
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(cyclopropylmethoxy)propyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine
CID 111392181
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418258
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178140
1-(2-ethoxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111896198
1-[3-[di(propan-2-yl)amino]propyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111692329
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine
CID 111247957
1-(2-cycloheptyloxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111576082
2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401946
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401027
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111244562
1-[2-(4-fluorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111229870
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373235

Frequently Asked Questions

What is the IUPAC name of 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111401735) is 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is C/N=C(\NCCCOCC(C)C)NCc1ccc(-n2ccnc2)nc1.
What is the InChIKey of 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is UJZWMSASVFLGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c1-15(2)13-25-10-4-7-21-18(19-3)23-12-16-5-6-17(22-11-16)24-9-8-20-14-24/h5-6,8-9,11,14-15H,4,7,10,12-13H2,1-3H3,(H2,19,21,23).
What are the key properties of 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 344.46 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111401735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).