tert-butyl 4-[4-[(1-amino-2-chloroethylidene)amino]-2-bromophenyl]piperazine-1-carboxylate

C17H24BrClN4O2 — CID 169367354

IUPACtert-butyl 4-[4-[(1-amino-2-chloroethylidene)amino]-2-bromophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(/N=C(/N)CCl)cc2Br)CC1
InChIInChI=1S/C17H24BrClN4O2/c1-17(2,3)25-16(24)23-8-6-22(7-9-23)14-5-4-12(10-13(14)18)21-15(20)11-19/h4-5,10H,6-9,11H2,1-3H3,(H2,20,21)
InChIKeyADASLDHXFGKFMG-UHFFFAOYSA-N
MW431.76 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl 4-[4-[(1-amino-2-chloroethylidene)amino]-2-bromophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(1-amino-2-chloroethylidene)amino]-2-bromophenyl]piperazine-1-carboxylate (PubChem CID 169367354) has the molecular formula C17H24BrClN4O2 and a molecular weight of 431.76 g/mol. Its IUPAC name is tert-butyl 4-[4-[(1-amino-2-chloroethylidene)amino]-2-bromophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(1-amino-2-chloroethylidene)amino]-2-bromophenyl]piperazine-1-carboxylate
PubChem CID169367354
Molecular FormulaC17H24BrClN4O2
Molecular Weight431.76 g/mol
Exact Mass430.08
IUPAC Nametert-butyl 4-[4-[(1-amino-2-chloroethylidene)amino]-2-bromophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(/N=C(/N)CCl)cc2Br)CC1
InChIInChI=1S/C17H24BrClN4O2/c1-17(2,3)25-16(24)23-8-6-22(7-9-23)14-5-4-12(10-13(14)18)21-15(20)11-19/h4-5,10H,6-9,11H2,1-3H3,(H2,20,21)
InChIKeyADASLDHXFGKFMG-UHFFFAOYSA-N
XLogP3.73
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.76
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(1-amino-2-chloroethylidene)amino]-2-bromophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(1-amino-2-chloroethylidene)amino]-2-bromophenyl]piperazine-1-carboxylate (CID 169367354) is tert-butyl 4-[4-[(1-amino-2-chloroethylidene)amino]-2-bromophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(1-amino-2-chloroethylidene)amino]-2-bromophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(1-amino-2-chloroethylidene)amino]-2-bromophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(/N=C(/N)CCl)cc2Br)CC1.
What is the InChIKey of tert-butyl 4-[4-[(1-amino-2-chloroethylidene)amino]-2-bromophenyl]piperazine-1-carboxylate?
The InChIKey is ADASLDHXFGKFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrClN4O2/c1-17(2,3)25-16(24)23-8-6-22(7-9-23)14-5-4-12(10-13(14)18)21-15(20)11-19/h4-5,10H,6-9,11H2,1-3H3,(H2,20,21).
What are the key properties of tert-butyl 4-[4-[(1-amino-2-chloroethylidene)amino]-2-bromophenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(1-amino-2-chloroethylidene)amino]-2-bromophenyl]piperazine-1-carboxylate has a molecular weight of 431.76 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(1-amino-2-chloroethylidene)amino]-2-bromophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 169367354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).