1-butan-2-yl-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine

C14H31N3O — CID 111545343

IUPAC1-butan-2-yl-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NC(C)CC
InChIInChI=1S/C14H31N3O/c1-8-11(3)17-13(15-9-2)16-10-12(18-7)14(4,5)6/h11-12H,8-10H2,1-7H3,(H2,15,16,17)
InChIKeyGORGTHPJWCVVMR-UHFFFAOYSA-N
MW257.42 g/mol
LogP2.40
Rot. Bonds6

About 1-butan-2-yl-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine

1-butan-2-yl-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine (PubChem CID 111545343) has the molecular formula C14H31N3O and a molecular weight of 257.42 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine
PubChem CID111545343
Molecular FormulaC14H31N3O
Molecular Weight257.42 g/mol
Exact Mass257.25
IUPAC Name1-butan-2-yl-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NC(C)CC
InChIInChI=1S/C14H31N3O/c1-8-11(3)17-13(15-9-2)16-10-12(18-7)14(4,5)6/h11-12H,8-10H2,1-7H3,(H2,15,16,17)
InChIKeyGORGTHPJWCVVMR-UHFFFAOYSA-N
XLogP2.40
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-3-(2-methoxy-3,3-dimethylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 111709664
N-[2-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111709932
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111838085
1-butan-2-yl-2-[2-(diethylamino)propyl]-3-ethylguanidine
CID 110943508
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111709900
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111709662
1-butan-2-yl-2-(2,2-dicyclopropylethyl)-3-ethylguanidine
CID 111492016
1-butan-2-yl-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide
CID 110945323
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111709949
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111711409
1-butan-2-yl-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110944617
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111710967

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine (CID 111545343) is 1-butan-2-yl-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine is CCN/C(=N\CC(OC)C(C)(C)C)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine?
The InChIKey is GORGTHPJWCVVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O/c1-8-11(3)17-13(15-9-2)16-10-12(18-7)14(4,5)6/h11-12H,8-10H2,1-7H3,(H2,15,16,17).
What are the key properties of 1-butan-2-yl-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine?
1-butan-2-yl-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine has a molecular weight of 257.42 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine is sourced from PubChem (CID 111545343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).