2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine

C14H23N3O — CID 111236133

IUPAC2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\Cc1ccccc1)NC(C)COC
InChIInChI=1S/C14H23N3O/c1-4-15-14(17-12(2)11-18-3)16-10-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H2,15,16,17)
InChIKeyICTJOMWQKHQQFI-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.78
Rot. Bonds6

About 2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine

2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (PubChem CID 111236133) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
PubChem CID111236133
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\Cc1ccccc1)NC(C)COC
InChIInChI=1S/C14H23N3O/c1-4-15-14(17-12(2)11-18-3)16-10-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H2,15,16,17)
InChIKeyICTJOMWQKHQQFI-UHFFFAOYSA-N
XLogP1.78
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.78
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

2-[(4-chlorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237813
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111237663
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine
CID 111237435
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237549
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111237217
4-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]benzamide
CID 111235117
1-ethyl-3-(1-methoxypropan-2-yl)-2-(2-phenylpropyl)guanidine
CID 111236665
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111236465
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111237176
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111237987
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967226
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111235297

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (CID 111236133) is 2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine is CCN/C(=N\Cc1ccccc1)NC(C)COC.
What is the InChIKey of 2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The InChIKey is ICTJOMWQKHQQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-4-15-14(17-12(2)11-18-3)16-10-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H2,15,16,17).
What are the key properties of 2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine has a molecular weight of 249.36 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111236133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).