tert-butyl 4-[2-[(2-amino-6-bromophenyl)methylideneamino]ethyl]piperazine-1-carboxylate

C18H27BrN4O2 — CID 176681017

IUPACtert-butyl 4-[2-[(2-amino-6-bromophenyl)methylideneamino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC/N=C/c2c(N)cccc2Br)CC1
InChIInChI=1S/C18H27BrN4O2/c1-18(2,3)25-17(24)23-11-9-22(10-12-23)8-7-21-13-14-15(19)5-4-6-16(14)20/h4-6,13H,7-12,20H2,1-3H3/b21-13+
InChIKeyCZOGYPNPMRDYNV-FYJGNVAPSA-N
MW411.34 g/mol
LogP3.00
Rot. Bonds4

About tert-butyl 4-[2-[(2-amino-6-bromophenyl)methylideneamino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(2-amino-6-bromophenyl)methylideneamino]ethyl]piperazine-1-carboxylate (PubChem CID 176681017) has the molecular formula C18H27BrN4O2 and a molecular weight of 411.34 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2-amino-6-bromophenyl)methylideneamino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2-amino-6-bromophenyl)methylideneamino]ethyl]piperazine-1-carboxylate
PubChem CID176681017
Molecular FormulaC18H27BrN4O2
Molecular Weight411.34 g/mol
Exact Mass410.13
IUPAC Nametert-butyl 4-[2-[(2-amino-6-bromophenyl)methylideneamino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC/N=C/c2c(N)cccc2Br)CC1
InChIInChI=1S/C18H27BrN4O2/c1-18(2,3)25-17(24)23-11-9-22(10-12-23)8-7-21-13-14-15(19)5-4-6-16(14)20/h4-6,13H,7-12,20H2,1-3H3/b21-13+
InChIKeyCZOGYPNPMRDYNV-FYJGNVAPSA-N
XLogP3.00
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(3-bromo-4-chlorophenyl)ethyl]piperazine-1-carboxylate
CID 135387519
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
tert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate
CID 66649624
tert-butyl 4-(4-phenylbut-3-enyl)piperazine-1-carboxylate
CID 77144706
tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate
CID 91759017
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 104933462
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111
tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
CID 46743486
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2-amino-6-bromophenyl)methylideneamino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2-amino-6-bromophenyl)methylideneamino]ethyl]piperazine-1-carboxylate (CID 176681017) is tert-butyl 4-[2-[(2-amino-6-bromophenyl)methylideneamino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2-amino-6-bromophenyl)methylideneamino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2-amino-6-bromophenyl)methylideneamino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC/N=C/c2c(N)cccc2Br)CC1.
What is the InChIKey of tert-butyl 4-[2-[(2-amino-6-bromophenyl)methylideneamino]ethyl]piperazine-1-carboxylate?
The InChIKey is CZOGYPNPMRDYNV-FYJGNVAPSA-N. The full InChI is InChI=1S/C18H27BrN4O2/c1-18(2,3)25-17(24)23-11-9-22(10-12-23)8-7-21-13-14-15(19)5-4-6-16(14)20/h4-6,13H,7-12,20H2,1-3H3/b21-13+.
What are the key properties of tert-butyl 4-[2-[(2-amino-6-bromophenyl)methylideneamino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(2-amino-6-bromophenyl)methylideneamino]ethyl]piperazine-1-carboxylate has a molecular weight of 411.34 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2-amino-6-bromophenyl)methylideneamino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 176681017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).