3-amino-2-(3-ethoxypropyl)-1-(4-fluorophenyl)-1-methylguanidine

C13H21FN4O — CID 116514002

IUPAC3-amino-2-(3-ethoxypropyl)-1-(4-fluorophenyl)-1-methylguanidine
SMILESCCOCCC/N=C(\NN)N(C)c1ccc(F)cc1
InChIInChI=1S/C13H21FN4O/c1-3-19-10-4-9-16-13(17-15)18(2)12-7-5-11(14)6-8-12/h5-8H,3-4,9-10,15H2,1-2H3,(H,16,17)
InChIKeyWIVSYXDQSXJPQI-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.51
Rot. Bonds6

About 3-amino-2-(3-ethoxypropyl)-1-(4-fluorophenyl)-1-methylguanidine

3-amino-2-(3-ethoxypropyl)-1-(4-fluorophenyl)-1-methylguanidine (PubChem CID 116514002) has the molecular formula C13H21FN4O and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-amino-2-(3-ethoxypropyl)-1-(4-fluorophenyl)-1-methylguanidine.

Molecular Properties

Compound Name3-amino-2-(3-ethoxypropyl)-1-(4-fluorophenyl)-1-methylguanidine
PubChem CID116514002
Molecular FormulaC13H21FN4O
Molecular Weight268.34 g/mol
Exact Mass268.17
IUPAC Name3-amino-2-(3-ethoxypropyl)-1-(4-fluorophenyl)-1-methylguanidine
SMILESCCOCCC/N=C(\NN)N(C)c1ccc(F)cc1
InChIInChI=1S/C13H21FN4O/c1-3-19-10-4-9-16-13(17-15)18(2)12-7-5-11(14)6-8-12/h5-8H,3-4,9-10,15H2,1-2H3,(H,16,17)
InChIKeyWIVSYXDQSXJPQI-UHFFFAOYSA-N
XLogP1.51
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(3-ethoxypropyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 116513039
3-amino-2-(3-ethoxypropyl)-1-methyl-1-propylguanidine
CID 104883516
3-amino-2-(3-ethoxypropyl)-1,1-dipropylguanidine
CID 104883379
1-amino-2-(3-ethoxypropyl)-3-[1-(4-fluorophenyl)ethyl]guanidine
CID 116513978
3-amino-1-[(4-chlorophenyl)methyl]-2-(3-ethoxypropyl)-1-methylguanidine
CID 116514718
3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 116514540
3-amino-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine
CID 104883670
3-amino-1-(2,2-dimethylpropyl)-2-(3-ethoxypropyl)-1-methylguanidine
CID 104885234
3-amino-2-(3-ethoxypropyl)-1-ethyl-1-(thiophen-2-ylmethyl)guanidine
CID 116514461
3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1,3-thiazol-4-ylmethyl)guanidine
CID 104884465
1-amino-3-(3,5-difluorophenyl)-2-(3-ethoxypropyl)guanidine
CID 116512516
2-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)sulfanylethyl]guanidine
CID 111567497

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-ethoxypropyl)-1-(4-fluorophenyl)-1-methylguanidine?
The IUPAC name of 3-amino-2-(3-ethoxypropyl)-1-(4-fluorophenyl)-1-methylguanidine (CID 116514002) is 3-amino-2-(3-ethoxypropyl)-1-(4-fluorophenyl)-1-methylguanidine.
What is the SMILES notation for 3-amino-2-(3-ethoxypropyl)-1-(4-fluorophenyl)-1-methylguanidine?
The canonical SMILES for 3-amino-2-(3-ethoxypropyl)-1-(4-fluorophenyl)-1-methylguanidine is CCOCCC/N=C(\NN)N(C)c1ccc(F)cc1.
What is the InChIKey of 3-amino-2-(3-ethoxypropyl)-1-(4-fluorophenyl)-1-methylguanidine?
The InChIKey is WIVSYXDQSXJPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4O/c1-3-19-10-4-9-16-13(17-15)18(2)12-7-5-11(14)6-8-12/h5-8H,3-4,9-10,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-2-(3-ethoxypropyl)-1-(4-fluorophenyl)-1-methylguanidine?
3-amino-2-(3-ethoxypropyl)-1-(4-fluorophenyl)-1-methylguanidine has a molecular weight of 268.34 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-ethoxypropyl)-1-(4-fluorophenyl)-1-methylguanidine is sourced from PubChem (CID 116514002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).