tert-butyl piperazine-1-carboxylate;2,4-dichlorobenzaldehyde;1-[(2,4-dichlorophenyl)methyl]piperazine;2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;methane

C48H61Cl6N7O3 — CID 161156651

IUPACtert-butyl piperazine-1-carboxylate;2,4-dichlorobenzaldehyde;1-[(2,4-dichlorophenyl)methyl]piperazine;2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;methane
SMILESC.CC(C)(C)OC(=O)N1CCNCC1.Clc1ccc(CN2CCN(Cc3cc4ccccc4[nH]3)CC2)c(Cl)c1.Clc1ccc(CN2CCNCC2)c(Cl)c1.O=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H21Cl2N3.C11H14Cl2N2.C9H18N2O2.C7H4Cl2O.CH4/c21-17-6-5-16(19(22)12-17)13-24-7-9-25(10-8-24)14-18-11-15-3-1-2-4-20(15)23-18;12-10-2-1-9(11(13)7-10)8-15-5-3-14-4-6-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-6-2-1-5(4-10)7(9)3-6;/h1-6,11-12,23H,7-10,13-14H2;1-2,7,14H,3-6,8H2;10H,4-7H2,1-3H3;1-4H;1H4
InChIKeyUPJOEDBWQWXOKU-UHFFFAOYSA-N
MW996.78 g/mol
LogP11.46
Rot. Bonds7

About tert-butyl piperazine-1-carboxylate;2,4-dichlorobenzaldehyde;1-[(2,4-dichlorophenyl)methyl]piperazine;2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;methane

tert-butyl piperazine-1-carboxylate;2,4-dichlorobenzaldehyde;1-[(2,4-dichlorophenyl)methyl]piperazine;2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;methane (PubChem CID 161156651) has the molecular formula C48H61Cl6N7O3 and a molecular weight of 996.78 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;2,4-dichlorobenzaldehyde;1-[(2,4-dichlorophenyl)methyl]piperazine;2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;methane.

Molecular Properties

Compound Nametert-butyl piperazine-1-carboxylate;2,4-dichlorobenzaldehyde;1-[(2,4-dichlorophenyl)methyl]piperazine;2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;methane
PubChem CID161156651
Molecular FormulaC48H61Cl6N7O3
Molecular Weight996.78 g/mol
Exact Mass993.30
IUPAC Nametert-butyl piperazine-1-carboxylate;2,4-dichlorobenzaldehyde;1-[(2,4-dichlorophenyl)methyl]piperazine;2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;methane
SMILESC.CC(C)(C)OC(=O)N1CCNCC1.Clc1ccc(CN2CCN(Cc3cc4ccccc4[nH]3)CC2)c(Cl)c1.Clc1ccc(CN2CCNCC2)c(Cl)c1.O=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H21Cl2N3.C11H14Cl2N2.C9H18N2O2.C7H4Cl2O.CH4/c21-17-6-5-16(19(22)12-17)13-24-7-9-25(10-8-24)14-18-11-15-3-1-2-4-20(15)23-18;12-10-2-1-9(11(13)7-10)8-15-5-3-14-4-6-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-6-2-1-5(4-10)7(9)3-6;/h1-6,11-12,23H,7-10,13-14H2;1-2,7,14H,3-6,8H2;10H,4-7H2,1-3H3;1-4H;1H4
InChIKeyUPJOEDBWQWXOKU-UHFFFAOYSA-N
XLogP11.46
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.78
LogP ≤ 511.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl piperazine-1-carboxylate;2,4-dichlorobenzaldehyde;1-[(2,4-dichlorophenyl)methyl]piperazine;2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;methane with MolForge

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Related Compounds

naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
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CID 160802155
tert-butyl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine
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2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine
CID 158128069
tert-butyl 4-[[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzaldehyde
CID 158172946
tert-butyl 4-[(3-phenyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3-phenyl-1-propan-2-ylpyrazole-4-carbaldehyde
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tert-butyl 2-[(5-chloro-1H-indol-2-yl)methyl]piperazine-1-carboxylate
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tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde
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CID 159627076

Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;2,4-dichlorobenzaldehyde;1-[(2,4-dichlorophenyl)methyl]piperazine;2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;methane?
The IUPAC name of tert-butyl piperazine-1-carboxylate;2,4-dichlorobenzaldehyde;1-[(2,4-dichlorophenyl)methyl]piperazine;2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;methane (CID 161156651) is tert-butyl piperazine-1-carboxylate;2,4-dichlorobenzaldehyde;1-[(2,4-dichlorophenyl)methyl]piperazine;2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;methane.
What is the SMILES notation for tert-butyl piperazine-1-carboxylate;2,4-dichlorobenzaldehyde;1-[(2,4-dichlorophenyl)methyl]piperazine;2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;methane?
The canonical SMILES for tert-butyl piperazine-1-carboxylate;2,4-dichlorobenzaldehyde;1-[(2,4-dichlorophenyl)methyl]piperazine;2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;methane is C.CC(C)(C)OC(=O)N1CCNCC1.Clc1ccc(CN2CCN(Cc3cc4ccccc4[nH]3)CC2)c(Cl)c1.Clc1ccc(CN2CCNCC2)c(Cl)c1.O=Cc1ccc(Cl)cc1Cl.
What is the InChIKey of tert-butyl piperazine-1-carboxylate;2,4-dichlorobenzaldehyde;1-[(2,4-dichlorophenyl)methyl]piperazine;2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;methane?
The InChIKey is UPJOEDBWQWXOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3.C11H14Cl2N2.C9H18N2O2.C7H4Cl2O.CH4/c21-17-6-5-16(19(22)12-17)13-24-7-9-25(10-8-24)14-18-11-15-3-1-2-4-20(15)23-18;12-10-2-1-9(11(13)7-10)8-15-5-3-14-4-6-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-6-2-1-5(4-10)7(9)3-6;/h1-6,11-12,23H,7-10,13-14H2;1-2,7,14H,3-6,8H2;10H,4-7H2,1-3H3;1-4H;1H4.
What are the key properties of tert-butyl piperazine-1-carboxylate;2,4-dichlorobenzaldehyde;1-[(2,4-dichlorophenyl)methyl]piperazine;2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;methane?
tert-butyl piperazine-1-carboxylate;2,4-dichlorobenzaldehyde;1-[(2,4-dichlorophenyl)methyl]piperazine;2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;methane has a molecular weight of 996.78 g/mol, XLogP of 11.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperazine-1-carboxylate;2,4-dichlorobenzaldehyde;1-[(2,4-dichlorophenyl)methyl]piperazine;2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;methane is sourced from PubChem (CID 161156651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).