1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine

C21H27N5S — CID 111899251

IUPAC1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCc1ccc(C)s1
InChIInChI=1S/C21H27N5S/c1-4-22-21(25-14-20-9-8-16(2)27-20)24-13-18-6-5-7-19(12-18)15-26-11-10-23-17(26)3/h5-12H,4,13-15H2,1-3H3,(H2,22,24,25)
InChIKeyCSTBVLNKBWBWSH-UHFFFAOYSA-N
MW381.55 g/mol
LogP3.87
Rot. Bonds7

About 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine

1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111899251) has the molecular formula C21H27N5S and a molecular weight of 381.55 g/mol. Its IUPAC name is 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111899251
Molecular FormulaC21H27N5S
Molecular Weight381.55 g/mol
Exact Mass381.20
IUPAC Name1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCc1ccc(C)s1
InChIInChI=1S/C21H27N5S/c1-4-22-21(25-14-20-9-8-16(2)27-20)24-13-18-6-5-7-19(12-18)15-26-11-10-23-17(26)3/h5-12H,4,13-15H2,1-3H3,(H2,22,24,25)
InChIKeyCSTBVLNKBWBWSH-UHFFFAOYSA-N
XLogP3.87
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 53.87
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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111594518
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111938594
1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111845656
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111217068
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111879975
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111196854
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193186
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277237
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111380086
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416070
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111693606
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277236

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111899251) is 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCc1ccc(C)s1.
What is the InChIKey of 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is CSTBVLNKBWBWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5S/c1-4-22-21(25-14-20-9-8-16(2)27-20)24-13-18-6-5-7-19(12-18)15-26-11-10-23-17(26)3/h5-12H,4,13-15H2,1-3H3,(H2,22,24,25).
What are the key properties of 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine?
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 381.55 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111899251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).