1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine

C21H33N5 — CID 111890717

IUPAC1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
SMILESCCN/C(=N\CC(CC)CC)NCCc1nccn1Cc1ccccc1
InChIInChI=1S/C21H33N5/c1-4-18(5-2)16-25-21(22-6-3)24-13-12-20-23-14-15-26(20)17-19-10-8-7-9-11-19/h7-11,14-15,18H,4-6,12-13,16-17H2,1-3H3,(H2,22,24,25)
InChIKeyNYNCXPQDHANTAR-UHFFFAOYSA-N
MW355.53 g/mol
LogP3.47
Rot. Bonds10

About 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine (PubChem CID 111890717) has the molecular formula C21H33N5 and a molecular weight of 355.53 g/mol. Its IUPAC name is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
PubChem CID111890717
Molecular FormulaC21H33N5
Molecular Weight355.53 g/mol
Exact Mass355.27
IUPAC Name1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
SMILESCCN/C(=N\CC(CC)CC)NCCc1nccn1Cc1ccccc1
InChIInChI=1S/C21H33N5/c1-4-18(5-2)16-25-21(22-6-3)24-13-12-20-23-14-15-26(20)17-19-10-8-7-9-11-19/h7-11,14-15,18H,4-6,12-13,16-17H2,1-3H3,(H2,22,24,25)
InChIKeyNYNCXPQDHANTAR-UHFFFAOYSA-N
XLogP3.47
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111713294
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134056
2-[2-(1-benzylimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914921
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971062
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111947762
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111265885
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418521
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-(3-methylbutoxy)ethyl]guanidine
CID 111970582
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611843
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110976578
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953445
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223650

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine?
The IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine (CID 111890717) is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine.
What is the SMILES notation for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine?
The canonical SMILES for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine is CCN/C(=N\CC(CC)CC)NCCc1nccn1Cc1ccccc1.
What is the InChIKey of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine?
The InChIKey is NYNCXPQDHANTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5/c1-4-18(5-2)16-25-21(22-6-3)24-13-12-20-23-14-15-26(20)17-19-10-8-7-9-11-19/h7-11,14-15,18H,4-6,12-13,16-17H2,1-3H3,(H2,22,24,25).
What are the key properties of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine?
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine has a molecular weight of 355.53 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine is sourced from PubChem (CID 111890717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).