1-(2-butoxyethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine

C17H29N3O — CID 111360023

IUPAC1-(2-butoxyethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
SMILESCCCCOCCN/C(=N/Cc1ccccc1C)NCC
InChIInChI=1S/C17H29N3O/c1-4-6-12-21-13-11-19-17(18-5-2)20-14-16-10-8-7-9-15(16)3/h7-10H,4-6,11-14H2,1-3H3,(H2,18,19,20)
InChIKeyXPQGENZHPPYAQB-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.87
Rot. Bonds9

About 1-(2-butoxyethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine

1-(2-butoxyethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine (PubChem CID 111360023) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-butoxyethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
PubChem CID111360023
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name1-(2-butoxyethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
SMILESCCCCOCCN/C(=N/Cc1ccccc1C)NCC
InChIInChI=1S/C17H29N3O/c1-4-6-12-21-13-11-19-17(18-5-2)20-14-16-10-8-7-9-15(16)3/h7-10H,4-6,11-14H2,1-3H3,(H2,18,19,20)
InChIKeyXPQGENZHPPYAQB-UHFFFAOYSA-N
XLogP2.87
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.87
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-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111692992
1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111360727
1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111360555
1-(2-butoxyethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851676
1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360950
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111694051
1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111239554
1-(2-butoxyethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374885
1-(2-butoxyethyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260334
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494229
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111693170
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111360277

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 1-(2-butoxyethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine (CID 111360023) is 1-(2-butoxyethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(2-butoxyethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-(2-butoxyethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine is CCCCOCCN/C(=N/Cc1ccccc1C)NCC.
What is the InChIKey of 1-(2-butoxyethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine?
The InChIKey is XPQGENZHPPYAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-4-6-12-21-13-11-19-17(18-5-2)20-14-16-10-8-7-9-15(16)3/h7-10H,4-6,11-14H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-(2-butoxyethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine?
1-(2-butoxyethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine has a molecular weight of 291.44 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111360023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).