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

C21H32N6O — CID 110971575

IUPAC1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCCCN1CCOCC1
InChIInChI=1S/C21H32N6O/c1-2-23-21(24-7-4-9-26-11-13-28-14-12-26)25-16-19-5-3-6-20(15-19)17-27-10-8-22-18-27/h3,5-6,8,10,15,18H,2,4,7,9,11-14,16-17H2,1H3,(H2,23,24,25)
InChIKeyIQKGJPSKNDJENA-UHFFFAOYSA-N
MW384.53 g/mol
LogP1.71
Rot. Bonds9

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

1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 110971575) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine
PubChem CID110971575
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCCCN1CCOCC1
InChIInChI=1S/C21H32N6O/c1-2-23-21(24-7-4-9-26-11-13-28-14-12-26)25-16-19-5-3-6-20(15-19)17-27-10-8-22-18-27/h3,5-6,8,10,15,18H,2,4,7,9,11-14,16-17H2,1H3,(H2,23,24,25)
InChIKeyIQKGJPSKNDJENA-UHFFFAOYSA-N
XLogP1.71
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 51.71
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

1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111188097
1-(3-ethoxypropyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111222291
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626131
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972299
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine
CID 111877809
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135408
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187465
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111946116
1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227205
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111187346
1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111160860
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345168

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine (CID 110971575) is 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine is CCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCCCN1CCOCC1.
What is the InChIKey of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is IQKGJPSKNDJENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-2-23-21(24-7-4-9-26-11-13-28-14-12-26)25-16-19-5-3-6-20(15-19)17-27-10-8-22-18-27/h3,5-6,8,10,15,18H,2,4,7,9,11-14,16-17H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine?
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 384.53 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 110971575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).