tert-butyl 4-[2-(aminomethyl)-3-[(3,4-dichlorophenyl)methylamino]phenyl]piperazine-1-carboxylate

C23H30Cl2N4O2 — CID 69115650

IUPACtert-butyl 4-[2-(aminomethyl)-3-[(3,4-dichlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(NCc3ccc(Cl)c(Cl)c3)c2CN)CC1
InChIInChI=1S/C23H30Cl2N4O2/c1-23(2,3)31-22(30)29-11-9-28(10-12-29)21-6-4-5-20(17(21)14-26)27-15-16-7-8-18(24)19(25)13-16/h4-8,13,27H,9-12,14-15,26H2,1-3H3
InChIKeyIQWGKWVIRDDRJV-UHFFFAOYSA-N
MW465.43 g/mol
LogP5.12
Rot. Bonds5

About tert-butyl 4-[2-(aminomethyl)-3-[(3,4-dichlorophenyl)methylamino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-(aminomethyl)-3-[(3,4-dichlorophenyl)methylamino]phenyl]piperazine-1-carboxylate (PubChem CID 69115650) has the molecular formula C23H30Cl2N4O2 and a molecular weight of 465.43 g/mol. Its IUPAC name is tert-butyl 4-[2-(aminomethyl)-3-[(3,4-dichlorophenyl)methylamino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(aminomethyl)-3-[(3,4-dichlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
PubChem CID69115650
Molecular FormulaC23H30Cl2N4O2
Molecular Weight465.43 g/mol
Exact Mass464.17
IUPAC Nametert-butyl 4-[2-(aminomethyl)-3-[(3,4-dichlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(NCc3ccc(Cl)c(Cl)c3)c2CN)CC1
InChIInChI=1S/C23H30Cl2N4O2/c1-23(2,3)31-22(30)29-11-9-28(10-12-29)21-6-4-5-20(17(21)14-26)27-15-16-7-8-18(24)19(25)13-16/h4-8,13,27H,9-12,14-15,26H2,1-3H3
InChIKeyIQWGKWVIRDDRJV-UHFFFAOYSA-N
XLogP5.12
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
tert-butyl 4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 69115564
tert-butyl 4-[2-chloro-4-(4-oxo-4-phenylmethoxybutyl)phenyl]piperazine-1-carboxylate
CID 159203012
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 166604259
2-[(3,4-dichlorophenyl)methyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid
CID 110165552
tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate
CID 162434268
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[4-[(4-chlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162652866
tert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate
CID 69410613
tert-butyl 4-[3-chloro-6-[3-(methylaminomethyl)phenyl]quinolin-2-yl]piperazine-1-carboxylate
CID 166485621
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(aminomethyl)-3-[(3,4-dichlorophenyl)methylamino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(aminomethyl)-3-[(3,4-dichlorophenyl)methylamino]phenyl]piperazine-1-carboxylate (CID 69115650) is tert-butyl 4-[2-(aminomethyl)-3-[(3,4-dichlorophenyl)methylamino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(aminomethyl)-3-[(3,4-dichlorophenyl)methylamino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(aminomethyl)-3-[(3,4-dichlorophenyl)methylamino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(NCc3ccc(Cl)c(Cl)c3)c2CN)CC1.
What is the InChIKey of tert-butyl 4-[2-(aminomethyl)-3-[(3,4-dichlorophenyl)methylamino]phenyl]piperazine-1-carboxylate?
The InChIKey is IQWGKWVIRDDRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N4O2/c1-23(2,3)31-22(30)29-11-9-28(10-12-29)21-6-4-5-20(17(21)14-26)27-15-16-7-8-18(24)19(25)13-16/h4-8,13,27H,9-12,14-15,26H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(aminomethyl)-3-[(3,4-dichlorophenyl)methylamino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(aminomethyl)-3-[(3,4-dichlorophenyl)methylamino]phenyl]piperazine-1-carboxylate has a molecular weight of 465.43 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(aminomethyl)-3-[(3,4-dichlorophenyl)methylamino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 69115650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).