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

C19H29N5O — CID 111222291

IUPAC1-(3-ethoxypropyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCCCOCC
InChIInChI=1S/C19H29N5O/c1-3-21-19(22-9-6-12-25-4-2)23-14-17-7-5-8-18(13-17)15-24-11-10-20-16-24/h5,7-8,10-11,13,16H,3-4,6,9,12,14-15H2,1-2H3,(H2,21,22,23)
InChIKeyMKNDXMFLXDDGHV-UHFFFAOYSA-N
MW343.48 g/mol
LogP2.41
Rot. Bonds10

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

1-(3-ethoxypropyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111222291) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111222291
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name1-(3-ethoxypropyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCCCOCC
InChIInChI=1S/C19H29N5O/c1-3-21-19(22-9-6-12-25-4-2)23-14-17-7-5-8-18(13-17)15-24-11-10-20-16-24/h5,7-8,10-11,13,16H,3-4,6,9,12,14-15H2,1-2H3,(H2,21,22,23)
InChIKeyMKNDXMFLXDDGHV-UHFFFAOYSA-N
XLogP2.41
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 52.41
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-(4-ethoxybutyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111946116
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401699
1-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111051520
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276637
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111896453
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-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345168
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111398843
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971575
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111229053
1-ethyl-3-(2-ethylbutyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111891915

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111222291) is 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCCCOCC.
What is the InChIKey of 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is MKNDXMFLXDDGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O/c1-3-21-19(22-9-6-12-25-4-2)23-14-17-7-5-8-18(13-17)15-24-11-10-20-16-24/h5,7-8,10-11,13,16H,3-4,6,9,12,14-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
1-(3-ethoxypropyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 343.48 g/mol, XLogP of 2.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111222291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).