2-chloroacetyl chloride;2-chloro-N-(2,6-dimethylphenyl)acetamide;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]oxy]propyl]piperazin-1-yl]acetamide;N-(2,6-dimethylphenyl)-2-piperazin-1-ylacetamide;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;piperazine

C86H101Cl3F6N12O10 — CID 169424632

IUPAC2-chloroacetyl chloride;2-chloro-N-(2,6-dimethylphenyl)acetamide;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]oxy]propyl]piperazin-1-yl]acetamide;N-(2,6-dimethylphenyl)-2-piperazin-1-ylacetamide;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;piperazine
SMILESC1CNCCN1.Cc1cccc(C)c1N.Cc1cccc(C)c1NC(=O)CCl.Cc1cccc(C)c1NC(=O)CN1CCN(CC(O)COc2ccc3oc(-c4cccc(C(F)(F)F)c4)nc3c2)CC1.Cc1cccc(C)c1NC(=O)CN1CCNCC1.FC(F)(F)c1cccc(-c2nc3cc(OCC4CO4)ccc3o2)c1.O=C(Cl)CCl
InChIInChI=1S/C31H33F3N4O4.C17H12F3NO3.C14H21N3O.C10H12ClNO.C8H11N.C4H10N2.C2H2Cl2O/c1-20-5-3-6-21(2)29(20)36-28(40)18-38-13-11-37(12-14-38)17-24(39)19-41-25-9-10-27-26(16-25)35-30(42-27)22-7-4-8-23(15-22)31(32,33)34;18-17(19,20)11-3-1-2-10(6-11)16-21-14-7-12(4-5-15(14)24-16)22-8-13-9-23-13;1-11-4-3-5-12(2)14(11)16-13(18)10-17-8-6-15-7-9-17;1-7-4-3-5-8(2)10(7)12-9(13)6-11;1-6-4-3-5-7(2)8(6)9;1-2-6-4-3-5-1;3-1-2(4)5/h3-10,15-16,24,39H,11-14,17-19H2,1-2H3,(H,36,40);1-7,13H,8-9H2;3-5,15H,6-10H2,1-2H3,(H,16,18);3-5H,6H2,1-2H3,(H,12,13);3-5H,9H2,1-2H3;5-6H,1-4H2;1H2
InChIKeyDABKCZSHPWHXQH-UHFFFAOYSA-N
MW1683.17 g/mol
LogP15.10
Rot. Bonds19

About 2-chloroacetyl chloride;2-chloro-N-(2,6-dimethylphenyl)acetamide;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]oxy]propyl]piperazin-1-yl]acetamide;N-(2,6-dimethylphenyl)-2-piperazin-1-ylacetamide;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;piperazine

2-chloroacetyl chloride;2-chloro-N-(2,6-dimethylphenyl)acetamide;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]oxy]propyl]piperazin-1-yl]acetamide;N-(2,6-dimethylphenyl)-2-piperazin-1-ylacetamide;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;piperazine (PubChem CID 169424632) has the molecular formula C86H101Cl3F6N12O10 and a molecular weight of 1683.17 g/mol. Its IUPAC name is 2-chloroacetyl chloride;2-chloro-N-(2,6-dimethylphenyl)acetamide;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]oxy]propyl]piperazin-1-yl]acetamide;N-(2,6-dimethylphenyl)-2-piperazin-1-ylacetamide;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;piperazine.

Molecular Properties

Compound Name2-chloroacetyl chloride;2-chloro-N-(2,6-dimethylphenyl)acetamide;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]oxy]propyl]piperazin-1-yl]acetamide;N-(2,6-dimethylphenyl)-2-piperazin-1-ylacetamide;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;piperazine
PubChem CID169424632
Molecular FormulaC86H101Cl3F6N12O10
Molecular Weight1683.17 g/mol
Exact Mass1680.67
IUPAC Name2-chloroacetyl chloride;2-chloro-N-(2,6-dimethylphenyl)acetamide;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]oxy]propyl]piperazin-1-yl]acetamide;N-(2,6-dimethylphenyl)-2-piperazin-1-ylacetamide;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;piperazine
SMILESC1CNCCN1.Cc1cccc(C)c1N.Cc1cccc(C)c1NC(=O)CCl.Cc1cccc(C)c1NC(=O)CN1CCN(CC(O)COc2ccc3oc(-c4cccc(C(F)(F)F)c4)nc3c2)CC1.Cc1cccc(C)c1NC(=O)CN1CCNCC1.FC(F)(F)c1cccc(-c2nc3cc(OCC4CO4)ccc3o2)c1.O=C(Cl)CCl
InChIInChI=1S/C31H33F3N4O4.C17H12F3NO3.C14H21N3O.C10H12ClNO.C8H11N.C4H10N2.C2H2Cl2O/c1-20-5-3-6-21(2)29(20)36-28(40)18-38-13-11-37(12-14-38)17-24(39)19-41-25-9-10-27-26(16-25)35-30(42-27)22-7-4-8-23(15-22)31(32,33)34;18-17(19,20)11-3-1-2-10(6-11)16-21-14-7-12(4-5-15(14)24-16)22-8-13-9-23-13;1-11-4-3-5-12(2)14(11)16-13(18)10-17-8-6-15-7-9-17;1-7-4-3-5-8(2)10(7)12-9(13)6-11;1-6-4-3-5-7(2)8(6)9;1-2-6-4-3-5-1;3-1-2(4)5/h3-10,15-16,24,39H,11-14,17-19H2,1-2H3,(H,36,40);1-7,13H,8-9H2;3-5,15H,6-10H2,1-2H3,(H,16,18);3-5H,6H2,1-2H3,(H,12,13);3-5H,9H2,1-2H3;5-6H,1-4H2;1H2
InChIKeyDABKCZSHPWHXQH-UHFFFAOYSA-N
XLogP15.10
TPSA279.48 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001683.17
LogP ≤ 515.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-chloroacetyl chloride;2-chloro-N-(2,6-dimethylphenyl)acetamide;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]oxy]propyl]piperazin-1-yl]acetamide;N-(2,6-dimethylphenyl)-2-piperazin-1-ylacetamide;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;piperazine with MolForge

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Related Compounds

2-(chloromethyl)oxirane;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-ol
CID 159270980
2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 90856752
2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 91267308
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
CID 69221795
2-[4-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39951217
N-(benzotriazol-1-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
CID 69221629
2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 69222051
N-(4-hydroxy-2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
CID 10299739
1-(4-methoxyphenoxy)-3-[4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol
CID 22064257
2-[4-[3-(1,3-benzothiazol-2-yloxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 12073485
2-[4-[3-(1,3-benzoxazol-2-ylamino)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 10203466
N-(2,6-dimethylphenyl)-2-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]acetamide
CID 20754885

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetyl chloride;2-chloro-N-(2,6-dimethylphenyl)acetamide;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]oxy]propyl]piperazin-1-yl]acetamide;N-(2,6-dimethylphenyl)-2-piperazin-1-ylacetamide;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;piperazine?
The IUPAC name of 2-chloroacetyl chloride;2-chloro-N-(2,6-dimethylphenyl)acetamide;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]oxy]propyl]piperazin-1-yl]acetamide;N-(2,6-dimethylphenyl)-2-piperazin-1-ylacetamide;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;piperazine (CID 169424632) is 2-chloroacetyl chloride;2-chloro-N-(2,6-dimethylphenyl)acetamide;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]oxy]propyl]piperazin-1-yl]acetamide;N-(2,6-dimethylphenyl)-2-piperazin-1-ylacetamide;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;piperazine.
What is the SMILES notation for 2-chloroacetyl chloride;2-chloro-N-(2,6-dimethylphenyl)acetamide;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]oxy]propyl]piperazin-1-yl]acetamide;N-(2,6-dimethylphenyl)-2-piperazin-1-ylacetamide;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;piperazine?
The canonical SMILES for 2-chloroacetyl chloride;2-chloro-N-(2,6-dimethylphenyl)acetamide;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]oxy]propyl]piperazin-1-yl]acetamide;N-(2,6-dimethylphenyl)-2-piperazin-1-ylacetamide;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;piperazine is C1CNCCN1.Cc1cccc(C)c1N.Cc1cccc(C)c1NC(=O)CCl.Cc1cccc(C)c1NC(=O)CN1CCN(CC(O)COc2ccc3oc(-c4cccc(C(F)(F)F)c4)nc3c2)CC1.Cc1cccc(C)c1NC(=O)CN1CCNCC1.FC(F)(F)c1cccc(-c2nc3cc(OCC4CO4)ccc3o2)c1.O=C(Cl)CCl.
What is the InChIKey of 2-chloroacetyl chloride;2-chloro-N-(2,6-dimethylphenyl)acetamide;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]oxy]propyl]piperazin-1-yl]acetamide;N-(2,6-dimethylphenyl)-2-piperazin-1-ylacetamide;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;piperazine?
The InChIKey is DABKCZSHPWHXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O4.C17H12F3NO3.C14H21N3O.C10H12ClNO.C8H11N.C4H10N2.C2H2Cl2O/c1-20-5-3-6-21(2)29(20)36-28(40)18-38-13-11-37(12-14-38)17-24(39)19-41-25-9-10-27-26(16-25)35-30(42-27)22-7-4-8-23(15-22)31(32,33)34;18-17(19,20)11-3-1-2-10(6-11)16-21-14-7-12(4-5-15(14)24-16)22-8-13-9-23-13;1-11-4-3-5-12(2)14(11)16-13(18)10-17-8-6-15-7-9-17;1-7-4-3-5-8(2)10(7)12-9(13)6-11;1-6-4-3-5-7(2)8(6)9;1-2-6-4-3-5-1;3-1-2(4)5/h3-10,15-16,24,39H,11-14,17-19H2,1-2H3,(H,36,40);1-7,13H,8-9H2;3-5,15H,6-10H2,1-2H3,(H,16,18);3-5H,6H2,1-2H3,(H,12,13);3-5H,9H2,1-2H3;5-6H,1-4H2;1H2.
What are the key properties of 2-chloroacetyl chloride;2-chloro-N-(2,6-dimethylphenyl)acetamide;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]oxy]propyl]piperazin-1-yl]acetamide;N-(2,6-dimethylphenyl)-2-piperazin-1-ylacetamide;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;piperazine?
2-chloroacetyl chloride;2-chloro-N-(2,6-dimethylphenyl)acetamide;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]oxy]propyl]piperazin-1-yl]acetamide;N-(2,6-dimethylphenyl)-2-piperazin-1-ylacetamide;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;piperazine has a molecular weight of 1683.17 g/mol, XLogP of 15.10, 19 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetyl chloride;2-chloro-N-(2,6-dimethylphenyl)acetamide;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]oxy]propyl]piperazin-1-yl]acetamide;N-(2,6-dimethylphenyl)-2-piperazin-1-ylacetamide;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;piperazine is sourced from PubChem (CID 169424632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).