3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

C17H36N4O — CID 109385841

IUPAC3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)N(C)CC1CCOC1
InChIInChI=1S/C17H36N4O/c1-14(2)21(15(3)4)10-7-9-19-17(18-5)20(6)12-16-8-11-22-13-16/h14-16H,7-13H2,1-6H3,(H,18,19)
InChIKeyHNQXLWGJQCVJSN-UHFFFAOYSA-N
MW312.50 g/mol
LogP2.04
Rot. Bonds8

About 3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109385841) has the molecular formula C17H36N4O and a molecular weight of 312.50 g/mol. Its IUPAC name is 3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109385841
Molecular FormulaC17H36N4O
Molecular Weight312.50 g/mol
Exact Mass312.29
IUPAC Name3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)N(C)CC1CCOC1
InChIInChI=1S/C17H36N4O/c1-14(2)21(15(3)4)10-7-9-19-17(18-5)20(6)12-16-8-11-22-13-16/h14-16H,7-13H2,1-6H3,(H,18,19)
InChIKeyHNQXLWGJQCVJSN-UHFFFAOYSA-N
XLogP2.04
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-Ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381969
3-Ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109381970
3-Ethyl-2-(3-fluoropropyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384070
3-(3-Fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384465
1,2-Dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385956
1,2-Dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109385957
1-Ethyl-3-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109697824
1-(3-Butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111238822
1-(3-Butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111238823
1-(3-Butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111239512
1-(3-Butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111239513
1-Ethyl-3-[3-(2-methylpropoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111400547

Frequently Asked Questions

What is the IUPAC name of 3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (CID 109385841) is 3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is C/N=C(\NCCCN(C(C)C)C(C)C)N(C)CC1CCOC1.
What is the InChIKey of 3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is HNQXLWGJQCVJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O/c1-14(2)21(15(3)4)10-7-9-19-17(18-5)20(6)12-16-8-11-22-13-16/h14-16H,7-13H2,1-6H3,(H,18,19).
What are the key properties of 3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 312.50 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109385841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).