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

C16H34N4O — CID 109381606

IUPAC3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCCN(C(C)C)C(C)C)N(C)CC1CCOC1
InChIInChI=1S/C16H34N4O/c1-13(2)20(14(3)4)9-8-18-16(17-5)19(6)11-15-7-10-21-12-15/h13-15H,7-12H2,1-6H3,(H,17,18)
InChIKeyNCXGFRHTJQPPJS-UHFFFAOYSA-N
MW298.48 g/mol
LogP1.65
Rot. Bonds7

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

3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109381606) has the molecular formula C16H34N4O and a molecular weight of 298.48 g/mol. Its IUPAC name is 3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109381606
Molecular FormulaC16H34N4O
Molecular Weight298.48 g/mol
Exact Mass298.27
IUPAC Name3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCCN(C(C)C)C(C)C)N(C)CC1CCOC1
InChIInChI=1S/C16H34N4O/c1-13(2)20(14(3)4)9-8-18-16(17-5)19(6)11-15-7-10-21-12-15/h13-15H,7-12H2,1-6H3,(H,17,18)
InChIKeyNCXGFRHTJQPPJS-UHFFFAOYSA-N
XLogP1.65
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (CID 109381606) is 3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is C/N=C(\NCCN(C(C)C)C(C)C)N(C)CC1CCOC1.
What is the InChIKey of 3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is NCXGFRHTJQPPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O/c1-13(2)20(14(3)4)9-8-18-16(17-5)19(6)11-15-7-10-21-12-15/h13-15H,7-12H2,1-6H3,(H,17,18).
What are the key properties of 3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 298.48 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109381606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).