1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine

C14H28N4O — CID 109381458

IUPAC1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCC1CCCN1C)N(C)CC1CCOC1
InChIInChI=1S/C14H28N4O/c1-15-14(16-9-13-5-4-7-17(13)2)18(3)10-12-6-8-19-11-12/h12-13H,4-11H2,1-3H3,(H,15,16)
InChIKeyXPFTYLARUHCFDA-UHFFFAOYSA-N
MW268.40 g/mol
LogP0.62
Rot. Bonds4

About 1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine

1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109381458) has the molecular formula C14H28N4O and a molecular weight of 268.40 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109381458
Molecular FormulaC14H28N4O
Molecular Weight268.40 g/mol
Exact Mass268.23
IUPAC Name1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCC1CCCN1C)N(C)CC1CCOC1
InChIInChI=1S/C14H28N4O/c1-15-14(16-9-13-5-4-7-17(13)2)18(3)10-12-6-8-19-11-12/h12-13H,4-11H2,1-3H3,(H,15,16)
InChIKeyXPFTYLARUHCFDA-UHFFFAOYSA-N
XLogP0.62
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 50.62
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 1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine (CID 109381458) is 1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine is C/N=C(/NCC1CCCN1C)N(C)CC1CCOC1.
What is the InChIKey of 1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is XPFTYLARUHCFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O/c1-15-14(16-9-13-5-4-7-17(13)2)18(3)10-12-6-8-19-11-12/h12-13H,4-11H2,1-3H3,(H,15,16).
What are the key properties of 1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine?
1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 268.40 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109381458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).