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

C18H31N3O — CID 110945880

IUPAC1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
SMILESCCCOCc1ccccc1C/N=C(\NCC)NC(C)CC
InChIInChI=1S/C18H31N3O/c1-5-12-22-14-17-11-9-8-10-16(17)13-20-18(19-7-3)21-15(4)6-2/h8-11,15H,5-7,12-14H2,1-4H3,(H2,19,20,21)
InChIKeyHBQHNKDZQOMMHP-UHFFFAOYSA-N
MW305.47 g/mol
LogP3.47
Rot. Bonds9

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

1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine (PubChem CID 110945880) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
PubChem CID110945880
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
SMILESCCCOCc1ccccc1C/N=C(\NCC)NC(C)CC
InChIInChI=1S/C18H31N3O/c1-5-12-22-14-17-11-9-8-10-16(17)13-20-18(19-7-3)21-15(4)6-2/h8-11,15H,5-7,12-14H2,1-4H3,(H2,19,20,21)
InChIKeyHBQHNKDZQOMMHP-UHFFFAOYSA-N
XLogP3.47
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.47
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-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
1-ethyl-3-propan-2-yl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111125470
1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110925827
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110999885
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111237663
1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 110945407
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111714671
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111692992
1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473118
1-(2-methylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111070700
1-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111070759

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine (CID 110945880) is 1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine is CCCOCc1ccccc1C/N=C(\NCC)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The InChIKey is HBQHNKDZQOMMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c1-5-12-22-14-17-11-9-8-10-16(17)13-20-18(19-7-3)21-15(4)6-2/h8-11,15H,5-7,12-14H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine?
1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine has a molecular weight of 305.47 g/mol, XLogP of 3.47, 9 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-(propoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110945880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).