1-(3-ethoxy-4-methylpentyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine

C16H31N5O — CID 111717800

IUPAC1-(3-ethoxy-4-methylpentyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
SMILESCCOC(CCN/C(=N\C)NCCCn1ccnc1)C(C)C
InChIInChI=1S/C16H31N5O/c1-5-22-15(14(2)3)7-9-20-16(17-4)19-8-6-11-21-12-10-18-13-21/h10,12-15H,5-9,11H2,1-4H3,(H2,17,19,20)
InChIKeyFNVOGDKWYFZLRV-UHFFFAOYSA-N
MW309.46 g/mol
LogP1.89
Rot. Bonds10

About 1-(3-ethoxy-4-methylpentyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine

1-(3-ethoxy-4-methylpentyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine (PubChem CID 111717800) has the molecular formula C16H31N5O and a molecular weight of 309.46 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
PubChem CID111717800
Molecular FormulaC16H31N5O
Molecular Weight309.46 g/mol
Exact Mass309.25
IUPAC Name1-(3-ethoxy-4-methylpentyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
SMILESCCOC(CCN/C(=N\C)NCCCn1ccnc1)C(C)C
InChIInChI=1S/C16H31N5O/c1-5-22-15(14(2)3)7-9-20-16(17-4)19-8-6-11-21-12-10-18-13-21/h10,12-15H,5-9,11H2,1-4H3,(H2,17,19,20)
InChIKeyFNVOGDKWYFZLRV-UHFFFAOYSA-N
XLogP1.89
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 51.89
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-imidazol-1-ylpropyl)-2-methyl-3-nonylguanidine
CID 111386093
1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 110974967
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203438
1-(3-butoxypropyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 75420975
1-(3-imidazol-1-ylpropyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212394
1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine
CID 97220766
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111716960
1-(3-ethoxypropyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111222590
1-(3-ethoxy-4-methylpentyl)-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111718548
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135289
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111717474
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135288

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine (CID 111717800) is 1-(3-ethoxy-4-methylpentyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine is CCOC(CCN/C(=N\C)NCCCn1ccnc1)C(C)C.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
The InChIKey is FNVOGDKWYFZLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O/c1-5-22-15(14(2)3)7-9-20-16(17-4)19-8-6-11-21-12-10-18-13-21/h10,12-15H,5-9,11H2,1-4H3,(H2,17,19,20).
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
1-(3-ethoxy-4-methylpentyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine has a molecular weight of 309.46 g/mol, XLogP of 1.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine is sourced from PubChem (CID 111717800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).