1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine

C14H22FN3O — CID 111876017

IUPAC1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCOCC
InChIInChI=1S/C14H22FN3O/c1-3-16-14(17-8-9-19-4-2)18-11-12-6-5-7-13(15)10-12/h5-7,10H,3-4,8-9,11H2,1-2H3,(H2,16,17,18)
InChIKeyQEVDFTUFNUQGHC-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.92
Rot. Bonds7

About 1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine

1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine (PubChem CID 111876017) has the molecular formula C14H22FN3O and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
PubChem CID111876017
Molecular FormulaC14H22FN3O
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCOCC
InChIInChI=1S/C14H22FN3O/c1-3-16-14(17-8-9-19-4-2)18-11-12-6-5-7-13(15)10-12/h5-7,10H,3-4,8-9,11H2,1-2H3,(H2,16,17,18)
InChIKeyQEVDFTUFNUQGHC-UHFFFAOYSA-N
XLogP1.92
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.92
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-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111877271
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 110942748
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111895195
2-benzyl-1-(2-ethoxyethyl)-3-ethylguanidine
CID 110954950
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896807
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 75420924
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895293
2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896149
2-[(3-butoxyphenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895789
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111896011
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide
CID 109406843
2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
CID 110952618

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine?
The IUPAC name of 1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine (CID 111876017) is 1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine?
The canonical SMILES for 1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(F)c1)NCCOCC.
What is the InChIKey of 1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine?
The InChIKey is QEVDFTUFNUQGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O/c1-3-16-14(17-8-9-19-4-2)18-11-12-6-5-7-13(15)10-12/h5-7,10H,3-4,8-9,11H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine?
1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine has a molecular weight of 267.35 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 111876017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).