1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine

C26H34N6O — CID 111187465

IUPAC1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1-c1ccc(Cn2ccnc2)cc1)NCCN1CCOCC1
InChIInChI=1S/C26H34N6O/c1-2-28-26(29-12-14-31-15-17-33-18-16-31)30-19-24-5-3-4-6-25(24)23-9-7-22(8-10-23)20-32-13-11-27-21-32/h3-11,13,21H,2,12,14-20H2,1H3,(H2,28,29,30)
InChIKeyXOIFCTZZGLIAQA-UHFFFAOYSA-N
MW446.60 g/mol
LogP2.99
Rot. Bonds9

About 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine

1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine (PubChem CID 111187465) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
PubChem CID111187465
Molecular FormulaC26H34N6O
Molecular Weight446.60 g/mol
Exact Mass446.28
IUPAC Name1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1-c1ccc(Cn2ccnc2)cc1)NCCN1CCOCC1
InChIInChI=1S/C26H34N6O/c1-2-28-26(29-12-14-31-15-17-33-18-16-31)30-19-24-5-3-4-6-25(24)23-9-7-22(8-10-23)20-32-13-11-27-21-32/h3-11,13,21H,2,12,14-20H2,1H3,(H2,28,29,30)
InChIKeyXOIFCTZZGLIAQA-UHFFFAOYSA-N
XLogP2.99
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111225934
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474398
1-tert-butyl-3-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 110965621
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111850271
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138855
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971575
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972951
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111373892
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 110953548
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111755236
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110953547
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 71876082

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine (CID 111187465) is 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine is CCN/C(=N\Cc1ccccc1-c1ccc(Cn2ccnc2)cc1)NCCN1CCOCC1.
What is the InChIKey of 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine?
The InChIKey is XOIFCTZZGLIAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O/c1-2-28-26(29-12-14-31-15-17-33-18-16-31)30-19-24-5-3-4-6-25(24)23-9-7-22(8-10-23)20-32-13-11-27-21-32/h3-11,13,21H,2,12,14-20H2,1H3,(H2,28,29,30).
What are the key properties of 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine?
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine has a molecular weight of 446.60 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine is sourced from PubChem (CID 111187465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).