tert-butyl 4-[4-[(4-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate

C22H28FN3O2 — CID 162673496

IUPACtert-butyl 4-[4-[(4-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C22H28FN3O2/c1-22(2,3)28-21(27)26-14-12-25(13-15-26)20-10-8-19(9-11-20)24-16-17-4-6-18(23)7-5-17/h4-11,24H,12-16H2,1-3H3
InChIKeySWIPFGKVACRTSX-UHFFFAOYSA-N
MW385.48 g/mol
LogP4.49
Rot. Bonds4

About tert-butyl 4-[4-[(4-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(4-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate (PubChem CID 162673496) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
PubChem CID162673496
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Nametert-butyl 4-[4-[(4-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C22H28FN3O2/c1-22(2,3)28-21(27)26-14-12-25(13-15-26)20-10-8-19(9-11-20)24-16-17-4-6-18(23)7-5-17/h4-11,24H,12-16H2,1-3H3
InChIKeySWIPFGKVACRTSX-UHFFFAOYSA-N
XLogP4.49
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate (CID 162673496) is tert-butyl 4-[4-[(4-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(4-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate?
The InChIKey is SWIPFGKVACRTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-22(2,3)28-21(27)26-14-12-25(13-15-26)20-10-8-19(9-11-20)24-16-17-4-6-18(23)7-5-17/h4-11,24H,12-16H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[(4-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(4-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate has a molecular weight of 385.48 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(4-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 162673496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).