Tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate

C22H28FN3O2 — CID 162647853

IUPACtert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC1)C2=CC=C(C=C2)NCC3=CC=CC=C3F
InChIInChI=1S/C22H28FN3O2/c1-22(2,3)28-21(27)26-14-12-25(13-15-26)19-10-8-18(9-11-19)24-16-17-6-4-5-7-20(17)23/h4-11,24H,12-16H2,1-3H3
InChIKeyCUNAMFFASJOTTM-UHFFFAOYSA-N
MW385.50 g/mol
LogP4.30
Rot. Bonds6

About Tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate

Tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate (PubChem CID 162647853) has the molecular formula C22H28FN3O2 and a molecular weight of 385.50 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
PubChem CID162647853
Molecular FormulaC22H28FN3O2
Molecular Weight385.50 g/mol
Exact Mass385.22
IUPAC Nametert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC1)C2=CC=C(C=C2)NCC3=CC=CC=C3F
InChIInChI=1S/C22H28FN3O2/c1-22(2,3)28-21(27)26-14-12-25(13-15-26)19-10-8-18(9-11-19)24-16-17-6-4-5-7-20(17)23/h4-11,24H,12-16H2,1-3H3
InChIKeyCUNAMFFASJOTTM-UHFFFAOYSA-N
XLogP4.30
TPSA44.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity495

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze Tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate?
The IUPAC name of Tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate (CID 162647853) is tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=C(C=C2)NCC3=CC=CC=C3F.
What is the InChIKey of Tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate?
The InChIKey is CUNAMFFASJOTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-22(2,3)28-21(27)26-14-12-25(13-15-26)19-10-8-18(9-11-19)24-16-17-6-4-5-7-20(17)23/h4-11,24H,12-16H2,1-3H3.
What are the key properties of Tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate?
Tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate has a molecular weight of 385.50 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 162647853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).