1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine

C16H27N3O — CID 110925827

IUPAC1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
SMILESCCCOCc1ccccc1CN=C(NCC)NCC
InChIInChI=1S/C16H27N3O/c1-4-11-20-13-15-10-8-7-9-14(15)12-19-16(17-5-2)18-6-3/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18,19)
InChIKeyNEPBBPJDYXPKCV-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.69
Rot. Bonds8

About 1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine

1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine (PubChem CID 110925827) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
PubChem CID110925827
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
SMILESCCCOCc1ccccc1CN=C(NCC)NCC
InChIInChI=1S/C16H27N3O/c1-4-11-20-13-15-10-8-7-9-14(15)12-19-16(17-5-2)18-6-3/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18,19)
InChIKeyNEPBBPJDYXPKCV-UHFFFAOYSA-N
XLogP2.69
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-propan-2-yl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111125470
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111692992
1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110945880
1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473118
1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110945879
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111237987
N-tert-butyl-2-[[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111382827
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111714671
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 109419624
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111934073
1-(2-ethoxyethyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111896537
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110999885

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine (CID 110925827) is 1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine is CCCOCc1ccccc1CN=C(NCC)NCC.
What is the InChIKey of 1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The InChIKey is NEPBBPJDYXPKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-11-20-13-15-10-8-7-9-14(15)12-19-16(17-5-2)18-6-3/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine?
1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110925827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).