1-butan-2-yl-3-ethyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine

C13H28N4O — CID 110944454

IUPAC1-butan-2-yl-3-ethyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CN(C)CCO1)NC(C)CC
InChIInChI=1S/C13H28N4O/c1-5-11(3)16-13(14-6-2)15-9-12-10-17(4)7-8-18-12/h11-12H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyZZNSVGNCZNQYHF-UHFFFAOYSA-N
MW256.39 g/mol
LogP0.67
Rot. Bonds5

About 1-butan-2-yl-3-ethyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine

1-butan-2-yl-3-ethyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine (PubChem CID 110944454) has the molecular formula C13H28N4O and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine
PubChem CID110944454
Molecular FormulaC13H28N4O
Molecular Weight256.39 g/mol
Exact Mass256.23
IUPAC Name1-butan-2-yl-3-ethyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CN(C)CCO1)NC(C)CC
InChIInChI=1S/C13H28N4O/c1-5-11(3)16-13(14-6-2)15-9-12-10-17(4)7-8-18-12/h11-12H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyZZNSVGNCZNQYHF-UHFFFAOYSA-N
XLogP0.67
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 50.67
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-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 110998766
1-ethyl-3-(3-methylbutyl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 110978053
1-ethyl-2-[(4-methylmorpholin-2-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316405
1-ethyl-3-(2-methylcyclopropyl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111963431
1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111181186
2-[(4-methylmorpholin-2-yl)methyl]-1-propan-2-ylguanidine
CID 78931999
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111715276
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-propylguanidine
CID 111227827
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111931790
1-ethyl-3-(5-methylhexan-2-yl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111762884
1-ethyl-3-(6-methylheptan-2-yl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111173368
1-butan-2-yl-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 110943909

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine (CID 110944454) is 1-butan-2-yl-3-ethyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine is CCN/C(=N\CC1CN(C)CCO1)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine?
The InChIKey is ZZNSVGNCZNQYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O/c1-5-11(3)16-13(14-6-2)15-9-12-10-17(4)7-8-18-12/h11-12H,5-10H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-butan-2-yl-3-ethyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine?
1-butan-2-yl-3-ethyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine has a molecular weight of 256.39 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine is sourced from PubChem (CID 110944454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).