1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine

C16H34N4O — CID 109381484

IUPAC1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCCCCN(C)C(C)C)N(C)CC1CCOC1
InChIInChI=1S/C16H34N4O/c1-14(2)19(4)10-7-6-9-18-16(17-3)20(5)12-15-8-11-21-13-15/h14-15H,6-13H2,1-5H3,(H,17,18)
InChIKeyGWUIPIGGCQXFND-UHFFFAOYSA-N
MW298.47 g/mol
LogP1.65
Rot. Bonds8

About 1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine

1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109381484) has the molecular formula C16H34N4O and a molecular weight of 298.47 g/mol. Its IUPAC name is 1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109381484
Molecular FormulaC16H34N4O
Molecular Weight298.47 g/mol
Exact Mass298.27
IUPAC Name1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCCCCN(C)C(C)C)N(C)CC1CCOC1
InChIInChI=1S/C16H34N4O/c1-14(2)19(4)10-7-6-9-18-16(17-3)20(5)12-15-8-11-21-13-15/h14-15H,6-13H2,1-5H3,(H,17,18)
InChIKeyGWUIPIGGCQXFND-UHFFFAOYSA-N
XLogP1.65
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 51.65
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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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine (CID 109381484) is 1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine is C/N=C(\NCCCCN(C)C(C)C)N(C)CC1CCOC1.
What is the InChIKey of 1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is GWUIPIGGCQXFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O/c1-14(2)19(4)10-7-6-9-18-16(17-3)20(5)12-15-8-11-21-13-15/h14-15H,6-13H2,1-5H3,(H,17,18).
What are the key properties of 1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine?
1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 298.47 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109381484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).