1-hexyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine

C19H29N5 — CID 111052907

IUPAC1-hexyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCCCCCN/C(N)=N/Cc1cccc(Cn2ccnc2C)c1
InChIInChI=1S/C19H29N5/c1-3-4-5-6-10-22-19(20)23-14-17-8-7-9-18(13-17)15-24-12-11-21-16(24)2/h7-9,11-13H,3-6,10,14-15H2,1-2H3,(H3,20,22,23)
InChIKeyHKXKEYZUTQDUEN-UHFFFAOYSA-N
MW327.48 g/mol
LogP3.22
Rot. Bonds9

About 1-hexyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine

1-hexyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111052907) has the molecular formula C19H29N5 and a molecular weight of 327.48 g/mol. Its IUPAC name is 1-hexyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-hexyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111052907
Molecular FormulaC19H29N5
Molecular Weight327.48 g/mol
Exact Mass327.24
IUPAC Name1-hexyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCCCCCN/C(N)=N/Cc1cccc(Cn2ccnc2C)c1
InChIInChI=1S/C19H29N5/c1-3-4-5-6-10-22-19(20)23-14-17-8-7-9-18(13-17)15-24-12-11-21-16(24)2/h7-9,11-13H,3-6,10,14-15H2,1-2H3,(H3,20,22,23)
InChIKeyHKXKEYZUTQDUEN-UHFFFAOYSA-N
XLogP3.22
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111052962
1-hexyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111815931
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111693606
1-octyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023328
2-[(3-cyanophenyl)methyl]-1-hexylguanidine
CID 111052214
2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111052924
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111279708
2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-butylguanidine;hydroiodide
CID 111087158
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-[2-(1-benzylimidazol-2-yl)ethyl]-2-octylguanidine
CID 111042104
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277237

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-hexyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine (CID 111052907) is 1-hexyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-hexyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-hexyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine is CCCCCCN/C(N)=N/Cc1cccc(Cn2ccnc2C)c1.
What is the InChIKey of 1-hexyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is HKXKEYZUTQDUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5/c1-3-4-5-6-10-22-19(20)23-14-17-8-7-9-18(13-17)15-24-12-11-21-16(24)2/h7-9,11-13H,3-6,10,14-15H2,1-2H3,(H3,20,22,23).
What are the key properties of 1-hexyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine?
1-hexyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 327.48 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111052907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).