1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine

C12H23N5O — CID 110974967

IUPAC1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine
SMILESC/N=C(\NCCCOC)NCCCn1ccnc1
InChIInChI=1S/C12H23N5O/c1-13-12(16-6-4-10-18-2)15-5-3-8-17-9-7-14-11-17/h7,9,11H,3-6,8,10H2,1-2H3,(H2,13,15,16)
InChIKeyJGLFUXQCRHICKC-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.47
Rot. Bonds8

About 1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine

1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine (PubChem CID 110974967) has the molecular formula C12H23N5O and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine
PubChem CID110974967
Molecular FormulaC12H23N5O
Molecular Weight253.35 g/mol
Exact Mass253.19
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine
SMILESC/N=C(\NCCCOC)NCCCn1ccnc1
InChIInChI=1S/C12H23N5O/c1-13-12(16-6-4-10-18-2)15-5-3-8-17-9-7-14-11-17/h7,9,11H,3-6,8,10H2,1-2H3,(H2,13,15,16)
InChIKeyJGLFUXQCRHICKC-UHFFFAOYSA-N
XLogP0.47
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.47
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-butoxypropyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 75420975
1-(3-imidazol-1-ylpropyl)-2-methyl-3-nonylguanidine
CID 111386093
1-(3-ethoxypropyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111222590
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464333
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644848
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644847
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135289
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135288
1-(3-ethoxy-4-methylpentyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 111717800
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203438
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111213512
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953898

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine (CID 110974967) is 1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine is C/N=C(\NCCCOC)NCCCn1ccnc1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine?
The InChIKey is JGLFUXQCRHICKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O/c1-13-12(16-6-4-10-18-2)15-5-3-8-17-9-7-14-11-17/h7,9,11H,3-6,8,10H2,1-2H3,(H2,13,15,16).
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine?
1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine has a molecular weight of 253.35 g/mol, XLogP of 0.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine is sourced from PubChem (CID 110974967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).