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

C17H25N5O — CID 111051520

IUPAC1-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCOCCCN/C(N)=N/Cc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C17H25N5O/c1-2-23-10-4-7-20-17(18)21-12-15-5-3-6-16(11-15)13-22-9-8-19-14-22/h3,5-6,8-9,11,14H,2,4,7,10,12-13H2,1H3,(H3,18,20,21)
InChIKeyDROAMMIOFTVUGJ-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.76
Rot. Bonds9

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

1-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111051520) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111051520
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name1-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCOCCCN/C(N)=N/Cc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C17H25N5O/c1-2-23-10-4-7-20-17(18)21-12-15-5-3-6-16(11-15)13-22-9-8-19-14-22/h3,5-6,8-9,11,14H,2,4,7,10,12-13H2,1H3,(H3,18,20,21)
InChIKeyDROAMMIOFTVUGJ-UHFFFAOYSA-N
XLogP1.76
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.76
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
2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111051496
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401699
1-butyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111064058
2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine
CID 75364739
1-hexyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111064081
2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 75364738
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111051550
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111816229
2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111051513
2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111051479

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111051520) is 1-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine is CCOCCCN/C(N)=N/Cc1cccc(Cn2ccnc2)c1.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is DROAMMIOFTVUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-2-23-10-4-7-20-17(18)21-12-15-5-3-6-16(11-15)13-22-9-8-19-14-22/h3,5-6,8-9,11,14H,2,4,7,10,12-13H2,1H3,(H3,18,20,21).
What are the key properties of 1-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
1-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 315.42 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111051520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).