1-amino-2-(3-ethoxypropyl)-3-(2,4,6-trichlorophenyl)guanidine

C12H17Cl3N4O — CID 104882713

IUPAC1-amino-2-(3-ethoxypropyl)-3-(2,4,6-trichlorophenyl)guanidine
SMILESCCOCCC/N=C(\NN)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C12H17Cl3N4O/c1-2-20-5-3-4-17-12(19-16)18-11-9(14)6-8(13)7-10(11)15/h6-7H,2-5,16H2,1H3,(H2,17,18,19)
InChIKeyIRZQGLCQRVHYCO-UHFFFAOYSA-N
MW339.65 g/mol
LogP3.30
Rot. Bonds6

About 1-amino-2-(3-ethoxypropyl)-3-(2,4,6-trichlorophenyl)guanidine

1-amino-2-(3-ethoxypropyl)-3-(2,4,6-trichlorophenyl)guanidine (PubChem CID 104882713) has the molecular formula C12H17Cl3N4O and a molecular weight of 339.65 g/mol. Its IUPAC name is 1-amino-2-(3-ethoxypropyl)-3-(2,4,6-trichlorophenyl)guanidine.

Molecular Properties

Compound Name1-amino-2-(3-ethoxypropyl)-3-(2,4,6-trichlorophenyl)guanidine
PubChem CID104882713
Molecular FormulaC12H17Cl3N4O
Molecular Weight339.65 g/mol
Exact Mass338.05
IUPAC Name1-amino-2-(3-ethoxypropyl)-3-(2,4,6-trichlorophenyl)guanidine
SMILESCCOCCC/N=C(\NN)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C12H17Cl3N4O/c1-2-20-5-3-4-17-12(19-16)18-11-9(14)6-8(13)7-10(11)15/h6-7H,2-5,16H2,1H3,(H2,17,18,19)
InChIKeyIRZQGLCQRVHYCO-UHFFFAOYSA-N
XLogP3.30
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.65
LogP ≤ 53.30
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-chloro-4-fluorophenyl)-2-(3-ethoxypropyl)guanidine
CID 116511292
1-amino-3-(2,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine
CID 116512527
1-amino-3-(2-bromo-4,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine
CID 104887695
1-amino-3-(3,5-difluorophenyl)-2-(3-ethoxypropyl)guanidine
CID 116512516
1-amino-3-(3,4-dimethylphenyl)-2-(3-ethoxypropyl)guanidine
CID 116512602
1-amino-3-(4-bromo-2,6-dichlorophenyl)-2-propylguanidine
CID 104882726
1-amino-2-(3-ethoxypropyl)-3-(4-propoxyphenyl)guanidine
CID 116513647
1-amino-2-(3-ethoxypropyl)-3-pyridin-3-ylguanidine
CID 116511413
1-amino-2-(3-ethoxypropyl)-3-(6-methyl-3-pyridinyl)guanidine
CID 116516053
1-amino-3-(2,5-dichlorophenyl)-2-(3-methoxypropyl)guanidine
CID 116511445
1-amino-2-butyl-3-(2,4,5-trichlorophenyl)guanidine
CID 116511775
1-amino-3-(3-bromo-4-chlorophenyl)-2-(3-methoxypropyl)guanidine
CID 116515767

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(3-ethoxypropyl)-3-(2,4,6-trichlorophenyl)guanidine?
The IUPAC name of 1-amino-2-(3-ethoxypropyl)-3-(2,4,6-trichlorophenyl)guanidine (CID 104882713) is 1-amino-2-(3-ethoxypropyl)-3-(2,4,6-trichlorophenyl)guanidine.
What is the SMILES notation for 1-amino-2-(3-ethoxypropyl)-3-(2,4,6-trichlorophenyl)guanidine?
The canonical SMILES for 1-amino-2-(3-ethoxypropyl)-3-(2,4,6-trichlorophenyl)guanidine is CCOCCC/N=C(\NN)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-amino-2-(3-ethoxypropyl)-3-(2,4,6-trichlorophenyl)guanidine?
The InChIKey is IRZQGLCQRVHYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl3N4O/c1-2-20-5-3-4-17-12(19-16)18-11-9(14)6-8(13)7-10(11)15/h6-7H,2-5,16H2,1H3,(H2,17,18,19).
What are the key properties of 1-amino-2-(3-ethoxypropyl)-3-(2,4,6-trichlorophenyl)guanidine?
1-amino-2-(3-ethoxypropyl)-3-(2,4,6-trichlorophenyl)guanidine has a molecular weight of 339.65 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(3-ethoxypropyl)-3-(2,4,6-trichlorophenyl)guanidine is sourced from PubChem (CID 104882713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).