1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C23H35N5O2 — CID 111647402

IUPAC1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCCCOCC1CCOC1
InChIInChI=1S/C23H35N5O2/c1-3-24-23(26-9-5-12-29-17-22-8-13-30-18-22)27-15-20-6-4-7-21(14-20)16-28-11-10-25-19(28)2/h4,6-7,10-11,14,22H,3,5,8-9,12-13,15-18H2,1-2H3,(H2,24,26,27)
InChIKeyIVTWQEYJMNRVOD-UHFFFAOYSA-N
MW413.57 g/mol
LogP2.74
Rot. Bonds11

About 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111647402) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111647402
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC Name1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCCCOCC1CCOC1
InChIInChI=1S/C23H35N5O2/c1-3-24-23(26-9-5-12-29-17-22-8-13-30-18-22)27-15-20-6-4-7-21(14-20)16-28-11-10-25-19(28)2/h4,6-7,10-11,14,22H,3,5,8-9,12-13,15-18H2,1-2H3,(H2,24,26,27)
InChIKeyIVTWQEYJMNRVOD-UHFFFAOYSA-N
XLogP2.74
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645978
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647418
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111693606
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648106
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643994
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645833
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277237
1-ethyl-2-[(3-nitrophenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646829
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111645531
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111643990
1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644331
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-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111647402) is 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is CCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCCCOCC1CCOC1.
What is the InChIKey of 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is IVTWQEYJMNRVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-3-24-23(26-9-5-12-29-17-22-8-13-30-18-22)27-15-20-6-4-7-21(14-20)16-28-11-10-25-19(28)2/h4,6-7,10-11,14,22H,3,5,8-9,12-13,15-18H2,1-2H3,(H2,24,26,27).
What are the key properties of 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 413.57 g/mol, XLogP of 2.74, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111647402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).