1-butan-2-yl-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine

C16H27N3O — CID 110943354

IUPAC1-butan-2-yl-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COC)c1)NC(C)CC
InChIInChI=1S/C16H27N3O/c1-5-13(3)19-16(17-6-2)18-11-14-8-7-9-15(10-14)12-20-4/h7-10,13H,5-6,11-12H2,1-4H3,(H2,17,18,19)
InChIKeyAXHNUNPHWJSJIN-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.69
Rot. Bonds7

About 1-butan-2-yl-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine

1-butan-2-yl-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine (PubChem CID 110943354) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
PubChem CID110943354
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-butan-2-yl-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COC)c1)NC(C)CC
InChIInChI=1S/C16H27N3O/c1-5-13(3)19-16(17-6-2)18-11-14-8-7-9-15(10-14)12-20-4/h7-10,13H,5-6,11-12H2,1-4H3,(H2,17,18,19)
InChIKeyAXHNUNPHWJSJIN-UHFFFAOYSA-N
XLogP2.69
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.69
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-butan-2-yl-2-[(3-chlorophenyl)methyl]-3-ethylguanidine
CID 110944638
1-butan-2-yl-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 110946251
3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 110943750
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111236465
2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236133
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111237217
3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110943749
1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110943269
2-[3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111545074
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111235621
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763898
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980003

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine (CID 110943354) is 1-butan-2-yl-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(COC)c1)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine?
The InChIKey is AXHNUNPHWJSJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-5-13(3)19-16(17-6-2)18-11-14-8-7-9-15(10-14)12-20-4/h7-10,13H,5-6,11-12H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-butan-2-yl-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine?
1-butan-2-yl-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.69, 7 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-[[3-(methoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110943354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).