2-[(3-butoxyphenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine

C18H31N3O2 — CID 111895789

IUPAC2-[(3-butoxyphenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
SMILESCCCCOc1cccc(C/N=C(\NCC)NCCOCC)c1
InChIInChI=1S/C18H31N3O2/c1-4-7-12-23-17-10-8-9-16(14-17)15-21-18(19-5-2)20-11-13-22-6-3/h8-10,14H,4-7,11-13,15H2,1-3H3,(H2,19,20,21)
InChIKeyOHJXYERWSBHQKF-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.96
Rot. Bonds11

About 2-[(3-butoxyphenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine

2-[(3-butoxyphenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine (PubChem CID 111895789) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-[(3-butoxyphenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[(3-butoxyphenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
PubChem CID111895789
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name2-[(3-butoxyphenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
SMILESCCCCOc1cccc(C/N=C(\NCC)NCCOCC)c1
InChIInChI=1S/C18H31N3O2/c1-4-7-12-23-17-10-8-9-16(14-17)15-21-18(19-5-2)20-11-13-22-6-3/h8-10,14H,4-7,11-13,15H2,1-3H3,(H2,19,20,21)
InChIKeyOHJXYERWSBHQKF-UHFFFAOYSA-N
XLogP2.96
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111693614
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 75420924
1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111944362
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895293
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111946139
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111895195
1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111876017
2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925664
2-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763224
2-benzyl-1-(2-ethoxyethyl)-3-ethylguanidine
CID 110954950
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896807
1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111224465

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butoxyphenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
The IUPAC name of 2-[(3-butoxyphenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine (CID 111895789) is 2-[(3-butoxyphenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine.
What is the SMILES notation for 2-[(3-butoxyphenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
The canonical SMILES for 2-[(3-butoxyphenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine is CCCCOc1cccc(C/N=C(\NCC)NCCOCC)c1.
What is the InChIKey of 2-[(3-butoxyphenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
The InChIKey is OHJXYERWSBHQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-4-7-12-23-17-10-8-9-16(14-17)15-21-18(19-5-2)20-11-13-22-6-3/h8-10,14H,4-7,11-13,15H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-[(3-butoxyphenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
2-[(3-butoxyphenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine has a molecular weight of 321.47 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butoxyphenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine is sourced from PubChem (CID 111895789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).