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

C18H38N4O — CID 109382624

IUPAC2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCCN(C(C)C)C(C)C)N(C)CC1CCOC1
InChIInChI=1S/C18H38N4O/c1-7-19-18(21(6)13-17-9-12-23-14-17)20-10-8-11-22(15(2)3)16(4)5/h15-17H,7-14H2,1-6H3,(H,19,20)
InChIKeyGYMOJAUTBIFVTA-UHFFFAOYSA-N
MW326.53 g/mol
LogP2.43
Rot. Bonds9

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

2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109382624) has the molecular formula C18H38N4O and a molecular weight of 326.53 g/mol. Its IUPAC name is 2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109382624
Molecular FormulaC18H38N4O
Molecular Weight326.53 g/mol
Exact Mass326.30
IUPAC Name2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCCN(C(C)C)C(C)C)N(C)CC1CCOC1
InChIInChI=1S/C18H38N4O/c1-7-19-18(21(6)13-17-9-12-23-14-17)20-10-8-11-22(15(2)3)16(4)5/h15-17H,7-14H2,1-6H3,(H,19,20)
InChIKeyGYMOJAUTBIFVTA-UHFFFAOYSA-N
XLogP2.43
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 52.43
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 2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109382624) is 2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CCCN(C(C)C)C(C)C)N(C)CC1CCOC1.
What is the InChIKey of 2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is GYMOJAUTBIFVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O/c1-7-19-18(21(6)13-17-9-12-23-14-17)20-10-8-11-22(15(2)3)16(4)5/h15-17H,7-14H2,1-6H3,(H,19,20).
What are the key properties of 2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 326.53 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109382624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).