2-[2-(3-butoxy-2-chlorophenyl)ethylamino]-N,N-dimethylacetamide;2-[2-(3-butylsulfanylphenyl)ethylamino]-N,N-dimethylacetamide;N,N-dimethyl-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethylamino]acetamide

C48H74ClF3N6O5S — CID 159133467

IUPAC2-[2-(3-butoxy-2-chlorophenyl)ethylamino]-N,N-dimethylacetamide;2-[2-(3-butylsulfanylphenyl)ethylamino]-N,N-dimethylacetamide;N,N-dimethyl-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethylamino]acetamide
SMILESCCCCOc1cccc(CCNCC(=O)N(C)C)c1Cl.CCCCSc1cccc(CCNCC(=O)N(C)C)c1.CN(C)C(=O)CNCCc1cccc(OCCCC(F)(F)F)c1
InChIInChI=1S/C16H25ClN2O2.C16H23F3N2O2.C16H26N2OS/c1-4-5-11-21-14-8-6-7-13(16(14)17)9-10-18-12-15(20)19(2)3;1-21(2)15(22)12-20-9-7-13-5-3-6-14(11-13)23-10-4-8-16(17,18)19;1-4-5-11-20-15-8-6-7-14(12-15)9-10-17-13-16(19)18(2)3/h6-8,18H,4-5,9-12H2,1-3H3;3,5-6,11,20H,4,7-10,12H2,1-2H3;6-8,12,17H,4-5,9-11,13H2,1-3H3
InChIKeyKHEMGXTYNJYFCA-UHFFFAOYSA-N
MW939.67 g/mol
LogP8.17
Rot. Bonds27

About 2-[2-(3-butoxy-2-chlorophenyl)ethylamino]-N,N-dimethylacetamide;2-[2-(3-butylsulfanylphenyl)ethylamino]-N,N-dimethylacetamide;N,N-dimethyl-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethylamino]acetamide

2-[2-(3-butoxy-2-chlorophenyl)ethylamino]-N,N-dimethylacetamide;2-[2-(3-butylsulfanylphenyl)ethylamino]-N,N-dimethylacetamide;N,N-dimethyl-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethylamino]acetamide (PubChem CID 159133467) has the molecular formula C48H74ClF3N6O5S and a molecular weight of 939.67 g/mol. Its IUPAC name is 2-[2-(3-butoxy-2-chlorophenyl)ethylamino]-N,N-dimethylacetamide;2-[2-(3-butylsulfanylphenyl)ethylamino]-N,N-dimethylacetamide;N,N-dimethyl-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethylamino]acetamide.

Molecular Properties

Compound Name2-[2-(3-butoxy-2-chlorophenyl)ethylamino]-N,N-dimethylacetamide;2-[2-(3-butylsulfanylphenyl)ethylamino]-N,N-dimethylacetamide;N,N-dimethyl-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethylamino]acetamide
PubChem CID159133467
Molecular FormulaC48H74ClF3N6O5S
Molecular Weight939.67 g/mol
Exact Mass938.51
IUPAC Name2-[2-(3-butoxy-2-chlorophenyl)ethylamino]-N,N-dimethylacetamide;2-[2-(3-butylsulfanylphenyl)ethylamino]-N,N-dimethylacetamide;N,N-dimethyl-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethylamino]acetamide
SMILESCCCCOc1cccc(CCNCC(=O)N(C)C)c1Cl.CCCCSc1cccc(CCNCC(=O)N(C)C)c1.CN(C)C(=O)CNCCc1cccc(OCCCC(F)(F)F)c1
InChIInChI=1S/C16H25ClN2O2.C16H23F3N2O2.C16H26N2OS/c1-4-5-11-21-14-8-6-7-13(16(14)17)9-10-18-12-15(20)19(2)3;1-21(2)15(22)12-20-9-7-13-5-3-6-14(11-13)23-10-4-8-16(17,18)19;1-4-5-11-20-15-8-6-7-14(12-15)9-10-17-13-16(19)18(2)3/h6-8,18H,4-5,9-12H2,1-3H3;3,5-6,11,20H,4,7-10,12H2,1-2H3;6-8,12,17H,4-5,9-11,13H2,1-3H3
InChIKeyKHEMGXTYNJYFCA-UHFFFAOYSA-N
XLogP8.17
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.67
LogP ≤ 58.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-(3-butoxy-2-chlorophenyl)ethylamino]-N,N-dimethylacetamide;2-[2-(3-butylsulfanylphenyl)ethylamino]-N,N-dimethylacetamide;N,N-dimethyl-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethylamino]acetamide with MolForge

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Related Compounds

2-[2-(3-butoxy-2-chlorophenyl)ethylamino]-N,N-dimethylacetamide;2-[2-(3-butoxy-2-fluorophenyl)ethylamino]-N,N-dimethylacetamide;2-[2-(3-butylsulfanylphenyl)ethylamino]-N,N-dimethylacetamide
CID 159021678
N,N-dimethyl-2-[2-[3-(4,4,5-trifluoropentoxy)phenyl]ethylamino]acetamide
CID 155564075
2-[2-[3-butoxy-4-(trifluoromethyl)phenyl]ethylamino]-N,N-dimethylacetamide
CID 25166880
N-[[2-(3-butylsulfanylphenyl)ethylamino]methyl]-N-methylacetamide
CID 141361853
2-[2-(3-butoxyphenyl)ethylamino]-3-methoxy-N,N-dimethylpropanamide
CID 25166469
3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121382
3-[2-(3-nonoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 66853279
2-[2-(3-hexoxyphenyl)ethylamino]-N-methylacetamide
CID 25165875
N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
CID 115518617
3-[2-(3-decoxyphenyl)ethylamino]propanoic acid
CID 23121759
3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid
CID 23121635
N-[[2-(3-butoxyphenyl)ethylamino]methyl]acetamide;hydrochloride
CID 141361844

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-butoxy-2-chlorophenyl)ethylamino]-N,N-dimethylacetamide;2-[2-(3-butylsulfanylphenyl)ethylamino]-N,N-dimethylacetamide;N,N-dimethyl-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethylamino]acetamide?
The IUPAC name of 2-[2-(3-butoxy-2-chlorophenyl)ethylamino]-N,N-dimethylacetamide;2-[2-(3-butylsulfanylphenyl)ethylamino]-N,N-dimethylacetamide;N,N-dimethyl-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethylamino]acetamide (CID 159133467) is 2-[2-(3-butoxy-2-chlorophenyl)ethylamino]-N,N-dimethylacetamide;2-[2-(3-butylsulfanylphenyl)ethylamino]-N,N-dimethylacetamide;N,N-dimethyl-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethylamino]acetamide.
What is the SMILES notation for 2-[2-(3-butoxy-2-chlorophenyl)ethylamino]-N,N-dimethylacetamide;2-[2-(3-butylsulfanylphenyl)ethylamino]-N,N-dimethylacetamide;N,N-dimethyl-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethylamino]acetamide?
The canonical SMILES for 2-[2-(3-butoxy-2-chlorophenyl)ethylamino]-N,N-dimethylacetamide;2-[2-(3-butylsulfanylphenyl)ethylamino]-N,N-dimethylacetamide;N,N-dimethyl-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethylamino]acetamide is CCCCOc1cccc(CCNCC(=O)N(C)C)c1Cl.CCCCSc1cccc(CCNCC(=O)N(C)C)c1.CN(C)C(=O)CNCCc1cccc(OCCCC(F)(F)F)c1.
What is the InChIKey of 2-[2-(3-butoxy-2-chlorophenyl)ethylamino]-N,N-dimethylacetamide;2-[2-(3-butylsulfanylphenyl)ethylamino]-N,N-dimethylacetamide;N,N-dimethyl-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethylamino]acetamide?
The InChIKey is KHEMGXTYNJYFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2.C16H23F3N2O2.C16H26N2OS/c1-4-5-11-21-14-8-6-7-13(16(14)17)9-10-18-12-15(20)19(2)3;1-21(2)15(22)12-20-9-7-13-5-3-6-14(11-13)23-10-4-8-16(17,18)19;1-4-5-11-20-15-8-6-7-14(12-15)9-10-17-13-16(19)18(2)3/h6-8,18H,4-5,9-12H2,1-3H3;3,5-6,11,20H,4,7-10,12H2,1-2H3;6-8,12,17H,4-5,9-11,13H2,1-3H3.
What are the key properties of 2-[2-(3-butoxy-2-chlorophenyl)ethylamino]-N,N-dimethylacetamide;2-[2-(3-butylsulfanylphenyl)ethylamino]-N,N-dimethylacetamide;N,N-dimethyl-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethylamino]acetamide?
2-[2-(3-butoxy-2-chlorophenyl)ethylamino]-N,N-dimethylacetamide;2-[2-(3-butylsulfanylphenyl)ethylamino]-N,N-dimethylacetamide;N,N-dimethyl-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethylamino]acetamide has a molecular weight of 939.67 g/mol, XLogP of 8.17, 27 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-butoxy-2-chlorophenyl)ethylamino]-N,N-dimethylacetamide;2-[2-(3-butylsulfanylphenyl)ethylamino]-N,N-dimethylacetamide;N,N-dimethyl-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethylamino]acetamide is sourced from PubChem (CID 159133467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).