1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine

C21H33N5O — CID 111401699

IUPAC1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCCCOCC(C)C
InChIInChI=1S/C21H33N5O/c1-4-23-21(24-9-6-12-27-16-18(2)3)25-14-19-7-5-8-20(13-19)15-26-11-10-22-17-26/h5,7-8,10-11,13,17-18H,4,6,9,12,14-16H2,1-3H3,(H2,23,24,25)
InChIKeyJMMKYFWWOXYSBQ-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.05
Rot. Bonds11

About 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine

1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111401699) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111401699
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCCCOCC(C)C
InChIInChI=1S/C21H33N5O/c1-4-23-21(24-9-6-12-27-16-18(2)3)25-14-19-7-5-8-20(13-19)15-26-11-10-22-17-26/h5,7-8,10-11,13,17-18H,4,6,9,12,14-16H2,1-3H3,(H2,23,24,25)
InChIKeyJMMKYFWWOXYSBQ-UHFFFAOYSA-N
XLogP3.05
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-ethoxypropyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111222291
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111946116
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400480
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276637
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626131
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135408
1-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111051520
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345168
1-ethyl-3-(2-ethylbutyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111891915
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111401399
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971575
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111398843

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111401699) is 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine is CCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCCCOCC(C)C.
What is the InChIKey of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is JMMKYFWWOXYSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-4-23-21(24-9-6-12-27-16-18(2)3)25-14-19-7-5-8-20(13-19)15-26-11-10-22-17-26/h5,7-8,10-11,13,17-18H,4,6,9,12,14-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine?
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 371.53 g/mol, XLogP of 3.05, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111401699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).