1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methylphenyl)propyl]guanidine

C18H27N5 — CID 111622322

IUPAC1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methylphenyl)propyl]guanidine
SMILESCCN/C(=N\CC(C)c1ccc(C)cc1)NCCn1ccnc1
InChIInChI=1S/C18H27N5/c1-4-20-18(21-10-12-23-11-9-19-14-23)22-13-16(3)17-7-5-15(2)6-8-17/h5-9,11,14,16H,4,10,12-13H2,1-3H3,(H2,20,21,22)
InChIKeyHTGHKSPFLIAIAP-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.55
Rot. Bonds7

About 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methylphenyl)propyl]guanidine

1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methylphenyl)propyl]guanidine (PubChem CID 111622322) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methylphenyl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methylphenyl)propyl]guanidine
PubChem CID111622322
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methylphenyl)propyl]guanidine
SMILESCCN/C(=N\CC(C)c1ccc(C)cc1)NCCn1ccnc1
InChIInChI=1S/C18H27N5/c1-4-20-18(21-10-12-23-11-9-19-14-23)22-13-16(3)17-7-5-15(2)6-8-17/h5-9,11,14,16H,4,10,12-13H2,1-3H3,(H2,20,21,22)
InChIKeyHTGHKSPFLIAIAP-UHFFFAOYSA-N
XLogP2.55
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.55
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-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659463
1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-phenylsulfanylpropyl)guanidine
CID 111676998
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine
CID 111937717
2-(3,3-diphenylpropyl)-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine
CID 111233809
1-ethyl-2-[2-(4-methylphenyl)propyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111622618
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111292012
1-ethyl-2-[2-(4-methylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111621510
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 109493104
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111312475
N-[2-[[N-ethyl-N'-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111622238
1-ethyl-3-(2-imidazol-1-ylethyl)-2-(pyridin-2-ylmethyl)guanidine
CID 110970281
2-[2-(4-tert-butylphenyl)ethyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111892068

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methylphenyl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methylphenyl)propyl]guanidine (CID 111622322) is 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methylphenyl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methylphenyl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methylphenyl)propyl]guanidine is CCN/C(=N\CC(C)c1ccc(C)cc1)NCCn1ccnc1.
What is the InChIKey of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methylphenyl)propyl]guanidine?
The InChIKey is HTGHKSPFLIAIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-4-20-18(21-10-12-23-11-9-19-14-23)22-13-16(3)17-7-5-15(2)6-8-17/h5-9,11,14,16H,4,10,12-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methylphenyl)propyl]guanidine?
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methylphenyl)propyl]guanidine has a molecular weight of 313.45 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methylphenyl)propyl]guanidine is sourced from PubChem (CID 111622322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).