1-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)guanidine

C12H21N5O — CID 110913905

IUPAC1-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)guanidine
SMILESN/C(=N\CC1CCCO1)NCCCn1ccnc1
InChIInChI=1S/C12H21N5O/c13-12(16-9-11-3-1-8-18-11)15-4-2-6-17-7-5-14-10-17/h5,7,10-11H,1-4,6,8-9H2,(H3,13,15,16)
InChIKeyXYQJSQGEBHXERB-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.36
Rot. Bonds6

About 1-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)guanidine

1-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 110913905) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)guanidine
PubChem CID110913905
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name1-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)guanidine
SMILESN/C(=N\CC1CCCO1)NCCCn1ccnc1
InChIInChI=1S/C12H21N5O/c13-12(16-9-11-3-1-8-18-11)15-4-2-6-17-7-5-14-10-17/h5,7,10-11H,1-4,6,8-9H2,(H3,13,15,16)
InChIKeyXYQJSQGEBHXERB-UHFFFAOYSA-N
XLogP0.36
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.36
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

N-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethoxy)propanamide
CID 86990220
N-[3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752321
1-(3-imidazol-1-ylpropyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 110912123
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110915259
N-(2-imidazol-1-ylethyl)-2-(oxolan-2-yl)ethanamine
CID 65164054
1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 111623268
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111465829
N-(3-imidazol-1-ylpropyl)-1-methylpiperidine-3-carboxamide
CID 132649483
3-imidazol-1-ylpropylurea
CID 22179621
N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 43112147
(1S,2R,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716070
2-(3-imidazol-1-ylpropyl)-1-(2-methoxyethyl)guanidine
CID 110913907

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)guanidine (CID 110913905) is 1-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)guanidine is N/C(=N\CC1CCCO1)NCCCn1ccnc1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)guanidine?
The InChIKey is XYQJSQGEBHXERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c13-12(16-9-11-3-1-8-18-11)15-4-2-6-17-7-5-14-10-17/h5,7,10-11H,1-4,6,8-9H2,(H3,13,15,16).
What are the key properties of 1-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)guanidine?
1-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 251.33 g/mol, XLogP of 0.36, 6 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)-2-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 110913905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).