1-amino-3-(3-chloro-4-fluorophenyl)-2-(3-ethoxypropyl)guanidine

C12H18ClFN4O — CID 116511292

IUPAC1-amino-3-(3-chloro-4-fluorophenyl)-2-(3-ethoxypropyl)guanidine
SMILESCCOCCC/N=C(\NN)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H18ClFN4O/c1-2-19-7-3-6-16-12(18-15)17-9-4-5-11(14)10(13)8-9/h4-5,8H,2-3,6-7,15H2,1H3,(H2,16,17,18)
InChIKeyNJCRWUURZXBKPS-UHFFFAOYSA-N
MW288.75 g/mol
LogP2.14
Rot. Bonds6

About 1-amino-3-(3-chloro-4-fluorophenyl)-2-(3-ethoxypropyl)guanidine

1-amino-3-(3-chloro-4-fluorophenyl)-2-(3-ethoxypropyl)guanidine (PubChem CID 116511292) has the molecular formula C12H18ClFN4O and a molecular weight of 288.75 g/mol. Its IUPAC name is 1-amino-3-(3-chloro-4-fluorophenyl)-2-(3-ethoxypropyl)guanidine.

Molecular Properties

Compound Name1-amino-3-(3-chloro-4-fluorophenyl)-2-(3-ethoxypropyl)guanidine
PubChem CID116511292
Molecular FormulaC12H18ClFN4O
Molecular Weight288.75 g/mol
Exact Mass288.12
IUPAC Name1-amino-3-(3-chloro-4-fluorophenyl)-2-(3-ethoxypropyl)guanidine
SMILESCCOCCC/N=C(\NN)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H18ClFN4O/c1-2-19-7-3-6-16-12(18-15)17-9-4-5-11(14)10(13)8-9/h4-5,8H,2-3,6-7,15H2,1H3,(H2,16,17,18)
InChIKeyNJCRWUURZXBKPS-UHFFFAOYSA-N
XLogP2.14
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 52.14
H-Bond Donors ≤ 53
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

1-amino-3-(3,4-dimethylphenyl)-2-(3-ethoxypropyl)guanidine
CID 116512602
1-amino-3-(3,5-difluorophenyl)-2-(3-ethoxypropyl)guanidine
CID 116512516
1-amino-2-(3-ethoxypropyl)-3-(2,4,6-trichlorophenyl)guanidine
CID 104882713
1-amino-2-(3-ethoxypropyl)-3-(4-propoxyphenyl)guanidine
CID 116513647
1-amino-2-(3-ethoxypropyl)-3-(6-methyl-3-pyridinyl)guanidine
CID 116516053
1-amino-3-(3-bromo-4-chlorophenyl)-2-(3-methoxypropyl)guanidine
CID 116515767
1-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)guanidine
CID 116513750
1-amino-3-(3,4-difluorophenyl)-2-propylguanidine
CID 116512257
1-amino-3-(3-fluoro-4-methoxyphenyl)-2-(3-methoxypropyl)guanidine
CID 116513187
1-amino-2-(3-ethoxypropyl)-3-pyridin-3-ylguanidine
CID 116511413
1-amino-3-(2,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine
CID 116512527
1-amino-3-(3-chloro-4-fluorophenyl)-2-cyclopropylguanidine
CID 116511301

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-chloro-4-fluorophenyl)-2-(3-ethoxypropyl)guanidine?
The IUPAC name of 1-amino-3-(3-chloro-4-fluorophenyl)-2-(3-ethoxypropyl)guanidine (CID 116511292) is 1-amino-3-(3-chloro-4-fluorophenyl)-2-(3-ethoxypropyl)guanidine.
What is the SMILES notation for 1-amino-3-(3-chloro-4-fluorophenyl)-2-(3-ethoxypropyl)guanidine?
The canonical SMILES for 1-amino-3-(3-chloro-4-fluorophenyl)-2-(3-ethoxypropyl)guanidine is CCOCCC/N=C(\NN)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-amino-3-(3-chloro-4-fluorophenyl)-2-(3-ethoxypropyl)guanidine?
The InChIKey is NJCRWUURZXBKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN4O/c1-2-19-7-3-6-16-12(18-15)17-9-4-5-11(14)10(13)8-9/h4-5,8H,2-3,6-7,15H2,1H3,(H2,16,17,18).
What are the key properties of 1-amino-3-(3-chloro-4-fluorophenyl)-2-(3-ethoxypropyl)guanidine?
1-amino-3-(3-chloro-4-fluorophenyl)-2-(3-ethoxypropyl)guanidine has a molecular weight of 288.75 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-chloro-4-fluorophenyl)-2-(3-ethoxypropyl)guanidine is sourced from PubChem (CID 116511292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).