1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(oxolan-2-ylmethyl)guanidine

C13H27N3O2 — CID 111606489

IUPAC1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC(C)(C)OC)NCC1CCCO1
InChIInChI=1S/C13H27N3O2/c1-5-14-12(16-10-13(2,3)17-4)15-9-11-7-6-8-18-11/h11H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyKJNLSLPJZAHXKO-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.15
Rot. Bonds6

About 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(oxolan-2-ylmethyl)guanidine

1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111606489) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111606489
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC(C)(C)OC)NCC1CCCO1
InChIInChI=1S/C13H27N3O2/c1-5-14-12(16-10-13(2,3)17-4)15-9-11-7-6-8-18-11/h11H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyKJNLSLPJZAHXKO-UHFFFAOYSA-N
XLogP1.15
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.15
H-Bond Donors ≤ 52
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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Related Compounds

1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111605002
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111607382
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111780806
3-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111136768
2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137493
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139868
tert-butyl N-[3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]pentan-3-yl]carbamate
CID 111772206
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111834995
2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138986
2-(2-bromoprop-2-enyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 119130003
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111660896
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(oxolan-2-ylmethyl)guanidine (CID 111606489) is 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC(C)(C)OC)NCC1CCCO1.
What is the InChIKey of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is KJNLSLPJZAHXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-5-14-12(16-10-13(2,3)17-4)15-9-11-7-6-8-18-11/h11H,5-10H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(oxolan-2-ylmethyl)guanidine?
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 257.38 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111606489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).