1,3-diethyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine

C18H27N5 — CID 111911648

IUPAC1,3-diethyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine
SMILESCCNC(=NCc1nccn1CCCc1ccccc1)NCC
InChIInChI=1S/C18H27N5/c1-3-19-18(20-4-2)22-15-17-21-12-14-23(17)13-8-11-16-9-6-5-7-10-16/h5-7,9-10,12,14H,3-4,8,11,13,15H2,1-2H3,(H2,19,20,22)
InChIKeyDEJDZBPBOOSMTC-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.59
Rot. Bonds8

About 1,3-diethyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine

1,3-diethyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine (PubChem CID 111911648) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is 1,3-diethyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1,3-diethyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine
PubChem CID111911648
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name1,3-diethyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine
SMILESCCNC(=NCc1nccn1CCCc1ccccc1)NCC
InChIInChI=1S/C18H27N5/c1-3-19-18(20-4-2)22-15-17-21-12-14-23(17)13-8-11-16-9-6-5-7-10-16/h5-7,9-10,12,14H,3-4,8,11,13,15H2,1-2H3,(H2,19,20,22)
InChIKeyDEJDZBPBOOSMTC-UHFFFAOYSA-N
XLogP2.59
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.59
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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine
CID 109429787
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine
CID 111790719
1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenylpropyl)guanidine
CID 111773266
2-[2-(1-benzylimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914921
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine
CID 109460892
1-cyclopropyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 75512611
1-(4-methylphenyl)-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111911639
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine
CID 109438493
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111797593
2-[(1-benzylimidazol-2-yl)methyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide
CID 111794412
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111796752
1-(cyclobutylmethyl)-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111911607

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine?
The IUPAC name of 1,3-diethyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine (CID 111911648) is 1,3-diethyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1,3-diethyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine?
The canonical SMILES for 1,3-diethyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine is CCNC(=NCc1nccn1CCCc1ccccc1)NCC.
What is the InChIKey of 1,3-diethyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine?
The InChIKey is DEJDZBPBOOSMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-3-19-18(20-4-2)22-15-17-21-12-14-23(17)13-8-11-16-9-6-5-7-10-16/h5-7,9-10,12,14H,3-4,8,11,13,15H2,1-2H3,(H2,19,20,22).
What are the key properties of 1,3-diethyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine?
1,3-diethyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine has a molecular weight of 313.45 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111911648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).