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

C48H76ClFN6O5S — CID 159021678

IUPAC2-[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
SMILESCCCCOc1cccc(CCNCC(=O)N(C)C)c1Cl.CCCCOc1cccc(CCNCC(=O)N(C)C)c1F.CCCCSc1cccc(CCNCC(=O)N(C)C)c1
InChIInChI=1S/C16H25ClN2O2.C16H25FN2O2.C16H26N2OS/c2*1-4-5-11-21-14-8-6-7-13(16(14)17)9-10-18-12-15(20)19(2)3;1-4-5-11-20-15-8-6-7-14(12-15)9-10-17-13-16(19)18(2)3/h2*6-8,18H,4-5,9-12H2,1-3H3;6-8,12,17H,4-5,9-11,13H2,1-3H3
InChIKeyJTTWLNNOMMGAGB-UHFFFAOYSA-N
MW903.69 g/mol
LogP7.76
Rot. Bonds27

About 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

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 (PubChem CID 159021678) has the molecular formula C48H76ClFN6O5S and a molecular weight of 903.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159021678
Molecular FormulaC48H76ClFN6O5S
Molecular Weight903.69 g/mol
Exact Mass902.53
IUPAC Name2-[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
SMILESCCCCOc1cccc(CCNCC(=O)N(C)C)c1Cl.CCCCOc1cccc(CCNCC(=O)N(C)C)c1F.CCCCSc1cccc(CCNCC(=O)N(C)C)c1
InChIInChI=1S/C16H25ClN2O2.C16H25FN2O2.C16H26N2OS/c2*1-4-5-11-21-14-8-6-7-13(16(14)17)9-10-18-12-15(20)19(2)3;1-4-5-11-20-15-8-6-7-14(12-15)9-10-17-13-16(19)18(2)3/h2*6-8,18H,4-5,9-12H2,1-3H3;6-8,12,17H,4-5,9-11,13H2,1-3H3
InChIKeyJTTWLNNOMMGAGB-UHFFFAOYSA-N
XLogP7.76
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.69
LogP ≤ 57.76
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-butoxy-2-fluorophenyl)ethylamino]-N,N-dimethylacetamide;2-[2-(3-butylsulfanylphenyl)ethylamino]-N,N-dimethylacetamide with MolForge

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Related Compounds

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
N-[[2-(3-butylsulfanylphenyl)ethylamino]methyl]-N-methylacetamide
CID 141361853
2-[2-[3-butoxy-4-(trifluoromethyl)phenyl]ethylamino]-N,N-dimethylacetamide
CID 25166880
N,N-dimethyl-2-[2-[3-(4,4,5-trifluoropentoxy)phenyl]ethylamino]acetamide
CID 155564075
2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene
CID 139679650
2-[2-(4-chlorophenyl)ethylamino]-N,N-dimethylacetamide
CID 60672208
N,N-dimethyl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide
CID 66348834
2-[2-(3-butoxyphenyl)ethylamino]-3-methoxy-N,N-dimethylpropanamide
CID 25166469
butyl 2-(2-phenylethylamino)acetate
CID 60679601
6-(2-fluoro-3-propoxyphenyl)hexan-2-one
CID 157048825
ethane;5-(2-fluoro-3-propoxyphenyl)pentan-2-one
CID 155707331
2-[2-[4-(aminomethyl)phenyl]ethylamino]-N,N-dimethylacetamide
CID 174608104

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOc1cccc(CCNCC(=O)N(C)C)c1Cl.CCCCOc1cccc(CCNCC(=O)N(C)C)c1F.CCCCSc1cccc(CCNCC(=O)N(C)C)c1.
What is the InChIKey of 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?
The InChIKey is JTTWLNNOMMGAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2.C16H25FN2O2.C16H26N2OS/c2*1-4-5-11-21-14-8-6-7-13(16(14)17)9-10-18-12-15(20)19(2)3;1-4-5-11-20-15-8-6-7-14(12-15)9-10-17-13-16(19)18(2)3/h2*6-8,18H,4-5,9-12H2,1-3H3;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-butoxy-2-fluorophenyl)ethylamino]-N,N-dimethylacetamide;2-[2-(3-butylsulfanylphenyl)ethylamino]-N,N-dimethylacetamide?
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 has a molecular weight of 903.69 g/mol, XLogP of 7.76, 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-butoxy-2-fluorophenyl)ethylamino]-N,N-dimethylacetamide;2-[2-(3-butylsulfanylphenyl)ethylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 159021678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).