azetidine;tert-butyl 4-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate;methane

C39H61BrCl2N6O4 — CID 160802155

IUPACazetidine;tert-butyl 4-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate;methane
SMILESC.C1CNC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)cc2Br)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)cc2N2CCC2)CC1
InChIInChI=1S/C19H28ClN3O2.C16H22BrClN2O2.C3H7N.CH4/c1-19(2,3)25-18(24)23-11-9-21(10-12-23)14-15-5-6-16(20)13-17(15)22-7-4-8-22;1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-13(18)10-14(12)17;1-2-4-3-1;/h5-6,13H,4,7-12,14H2,1-3H3;4-5,10H,6-9,11H2,1-3H3;4H,1-3H2;1H4
InChIKeySDFJVISYQHNKID-UHFFFAOYSA-N
MW828.76 g/mol
LogP8.37
Rot. Bonds5

About azetidine;tert-butyl 4-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate;methane

azetidine;tert-butyl 4-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate;methane (PubChem CID 160802155) has the molecular formula C39H61BrCl2N6O4 and a molecular weight of 828.76 g/mol. Its IUPAC name is azetidine;tert-butyl 4-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate;methane.

Molecular Properties

Compound Nameazetidine;tert-butyl 4-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate;methane
PubChem CID160802155
Molecular FormulaC39H61BrCl2N6O4
Molecular Weight828.76 g/mol
Exact Mass826.33
IUPAC Nameazetidine;tert-butyl 4-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate;methane
SMILESC.C1CNC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)cc2Br)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)cc2N2CCC2)CC1
InChIInChI=1S/C19H28ClN3O2.C16H22BrClN2O2.C3H7N.CH4/c1-19(2,3)25-18(24)23-11-9-21(10-12-23)14-15-5-6-16(20)13-17(15)22-7-4-8-22;1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-13(18)10-14(12)17;1-2-4-3-1;/h5-6,13H,4,7-12,14H2,1-3H3;4-5,10H,6-9,11H2,1-3H3;4H,1-3H2;1H4
InChIKeySDFJVISYQHNKID-UHFFFAOYSA-N
XLogP8.37
TPSA80.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.76
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
tert-butyl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 158931269
tert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate
CID 172647948
tert-butyl 7-[(2-bromo-4-chlorophenyl)methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 172654272
tert-butyl 4-[[4-chloro-2-[3-(4-chlorobutanoylamino)pyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate
CID 145157492
tert-butyl 4-[[4-chloro-2-(morpholine-4-carbonyl)phenyl]methyl]piperazine-1-carboxylate;5-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;morpholine
CID 158284628
1,1,1,2,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]methyl]piperazine-1-carboxylate
CID 130346054
tert-butyl 4-[[2-(4-methoxypiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 159125056
tert-butyl 4-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;1-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid
CID 161240197
tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate
CID 133285940
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830

Frequently Asked Questions

What is the IUPAC name of azetidine;tert-butyl 4-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate;methane?
The IUPAC name of azetidine;tert-butyl 4-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate;methane (CID 160802155) is azetidine;tert-butyl 4-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate;methane.
What is the SMILES notation for azetidine;tert-butyl 4-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate;methane?
The canonical SMILES for azetidine;tert-butyl 4-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate;methane is C.C1CNC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)cc2Br)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)cc2N2CCC2)CC1.
What is the InChIKey of azetidine;tert-butyl 4-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate;methane?
The InChIKey is SDFJVISYQHNKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2.C16H22BrClN2O2.C3H7N.CH4/c1-19(2,3)25-18(24)23-11-9-21(10-12-23)14-15-5-6-16(20)13-17(15)22-7-4-8-22;1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-13(18)10-14(12)17;1-2-4-3-1;/h5-6,13H,4,7-12,14H2,1-3H3;4-5,10H,6-9,11H2,1-3H3;4H,1-3H2;1H4.
What are the key properties of azetidine;tert-butyl 4-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate;methane?
azetidine;tert-butyl 4-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate;methane has a molecular weight of 828.76 g/mol, XLogP of 8.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine;tert-butyl 4-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate;methane is sourced from PubChem (CID 160802155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).