1-[2-(diethylamino)-2-phenylethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine

C23H31N7 — CID 111011253

IUPAC1-[2-(diethylamino)-2-phenylethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine
SMILESCCN(CC)C(CN/C(=N\C)NCc1ccc(-n2ccnc2)nc1)c1ccccc1
InChIInChI=1S/C23H31N7/c1-4-29(5-2)21(20-9-7-6-8-10-20)17-28-23(24-3)27-16-19-11-12-22(26-15-19)30-14-13-25-18-30/h6-15,18,21H,4-5,16-17H2,1-3H3,(H2,24,27,28)
InChIKeyHXASLEWFZLIDIU-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.02
Rot. Bonds9

About 1-[2-(diethylamino)-2-phenylethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine

1-[2-(diethylamino)-2-phenylethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine (PubChem CID 111011253) has the molecular formula C23H31N7 and a molecular weight of 405.55 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-phenylethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine
PubChem CID111011253
Molecular FormulaC23H31N7
Molecular Weight405.55 g/mol
Exact Mass405.26
IUPAC Name1-[2-(diethylamino)-2-phenylethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine
SMILESCCN(CC)C(CN/C(=N\C)NCc1ccc(-n2ccnc2)nc1)c1ccccc1
InChIInChI=1S/C23H31N7/c1-4-29(5-2)21(20-9-7-6-8-10-20)17-28-23(24-3)27-16-19-11-12-22(26-15-19)30-14-13-25-18-30/h6-15,18,21H,4-5,16-17H2,1-3H3,(H2,24,27,28)
InChIKeyHXASLEWFZLIDIU-UHFFFAOYSA-N
XLogP3.02
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111323955
1-(3-hydroxy-2-phenylpropyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 109408704
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178140
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373235
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine
CID 111247957
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-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851810
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111244562
1-(2-ethoxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111896198
1-[(2-chlorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111173985
1-[3-[di(propan-2-yl)amino]propyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111692329
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216961

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine (CID 111011253) is 1-[2-(diethylamino)-2-phenylethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(diethylamino)-2-phenylethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine is CCN(CC)C(CN/C(=N\C)NCc1ccc(-n2ccnc2)nc1)c1ccccc1.
What is the InChIKey of 1-[2-(diethylamino)-2-phenylethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine?
The InChIKey is HXASLEWFZLIDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7/c1-4-29(5-2)21(20-9-7-6-8-10-20)17-28-23(24-3)27-16-19-11-12-22(26-15-19)30-14-13-25-18-30/h6-15,18,21H,4-5,16-17H2,1-3H3,(H2,24,27,28).
What are the key properties of 1-[2-(diethylamino)-2-phenylethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine?
1-[2-(diethylamino)-2-phenylethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine has a molecular weight of 405.55 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-phenylethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111011253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).