3-[[3-(2-amino-4-chlorophenoxy)-1-phenylpropoxy]carbonylamino]propyl 2,2,2-trifluoroacetate

C21H22ClF3N2O5 — CID 142782852

IUPAC3-[[3-(2-amino-4-chlorophenoxy)-1-phenylpropoxy]carbonylamino]propyl 2,2,2-trifluoroacetate
SMILESNc1cc(Cl)ccc1OCCC(OC(=O)NCCCOC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C21H22ClF3N2O5/c22-15-7-8-18(16(26)13-15)30-12-9-17(14-5-2-1-3-6-14)32-20(29)27-10-4-11-31-19(28)21(23,24)25/h1-3,5-8,13,17H,4,9-12,26H2,(H,27,29)
InChIKeyFECFELYGOANXGF-UHFFFAOYSA-N
MW474.86 g/mol
LogP4.65
Rot. Bonds10

About 3-[[3-(2-amino-4-chlorophenoxy)-1-phenylpropoxy]carbonylamino]propyl 2,2,2-trifluoroacetate

3-[[3-(2-amino-4-chlorophenoxy)-1-phenylpropoxy]carbonylamino]propyl 2,2,2-trifluoroacetate (PubChem CID 142782852) has the molecular formula C21H22ClF3N2O5 and a molecular weight of 474.86 g/mol. Its IUPAC name is 3-[[3-(2-amino-4-chlorophenoxy)-1-phenylpropoxy]carbonylamino]propyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[[3-(2-amino-4-chlorophenoxy)-1-phenylpropoxy]carbonylamino]propyl 2,2,2-trifluoroacetate
PubChem CID142782852
Molecular FormulaC21H22ClF3N2O5
Molecular Weight474.86 g/mol
Exact Mass474.12
IUPAC Name3-[[3-(2-amino-4-chlorophenoxy)-1-phenylpropoxy]carbonylamino]propyl 2,2,2-trifluoroacetate
SMILESNc1cc(Cl)ccc1OCCC(OC(=O)NCCCOC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C21H22ClF3N2O5/c22-15-7-8-18(16(26)13-15)30-12-9-17(14-5-2-1-3-6-14)32-20(29)27-10-4-11-31-19(28)21(23,24)25/h1-3,5-8,13,17H,4,9-12,26H2,(H,27,29)
InChIKeyFECFELYGOANXGF-UHFFFAOYSA-N
XLogP4.65
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.86
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[[3-(2-amino-4-chlorophenoxy)-1-phenylpropoxy]carbonylamino]propyl 2,2,2-trifluoroacetate with MolForge

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Related Compounds

3-(2-amino-4-chlorophenoxy)propylcarbamic acid
CID 18449141
8-(2-amino-4-chlorophenoxy)-2-methyloctanoic acid;hydrochloride
CID 67314028
2-(2-amino-4-chlorophenoxy)-N-(3-methylbutyl)acetamide
CID 54957202
5-chloro-2-(3,3,3-trifluoropropoxy)aniline
CID 62056679
2-(2-amino-4-chlorophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 54962260
2-amino-N-[3-(2,4-dichlorophenoxy)propyl]pentanamide
CID 119306648
tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate
CID 164607116
4-(2-amino-4-chlorophenoxy)-2-methylbutan-2-ol
CID 79360783
4-[(4-amino-1-phenylbutoxy)carbonylamino]butyl-benzylcarbamic acid
CID 67269712
tert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate
CID 167530149
2-(3-acetamidopropoxy)-5-chlorobenzoic acid
CID 67057090
2-(2-aminophenoxy)ethylcarbamic acid
CID 70087941

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-amino-4-chlorophenoxy)-1-phenylpropoxy]carbonylamino]propyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-[[3-(2-amino-4-chlorophenoxy)-1-phenylpropoxy]carbonylamino]propyl 2,2,2-trifluoroacetate (CID 142782852) is 3-[[3-(2-amino-4-chlorophenoxy)-1-phenylpropoxy]carbonylamino]propyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[[3-(2-amino-4-chlorophenoxy)-1-phenylpropoxy]carbonylamino]propyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-[[3-(2-amino-4-chlorophenoxy)-1-phenylpropoxy]carbonylamino]propyl 2,2,2-trifluoroacetate is Nc1cc(Cl)ccc1OCCC(OC(=O)NCCCOC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 3-[[3-(2-amino-4-chlorophenoxy)-1-phenylpropoxy]carbonylamino]propyl 2,2,2-trifluoroacetate?
The InChIKey is FECFELYGOANXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O5/c22-15-7-8-18(16(26)13-15)30-12-9-17(14-5-2-1-3-6-14)32-20(29)27-10-4-11-31-19(28)21(23,24)25/h1-3,5-8,13,17H,4,9-12,26H2,(H,27,29).
What are the key properties of 3-[[3-(2-amino-4-chlorophenoxy)-1-phenylpropoxy]carbonylamino]propyl 2,2,2-trifluoroacetate?
3-[[3-(2-amino-4-chlorophenoxy)-1-phenylpropoxy]carbonylamino]propyl 2,2,2-trifluoroacetate has a molecular weight of 474.86 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-amino-4-chlorophenoxy)-1-phenylpropoxy]carbonylamino]propyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 142782852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).