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

C23H31FN4O2 — CID 69115564

IUPACtert-butyl 4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(NCc3ccccc3F)c2CN)CC1
InChIInChI=1S/C23H31FN4O2/c1-23(2,3)30-22(29)28-13-11-27(12-14-28)21-10-6-9-20(18(21)15-25)26-16-17-7-4-5-8-19(17)24/h4-10,26H,11-16,25H2,1-3H3
InChIKeyNGDVGQVVLCVDQD-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.95
Rot. Bonds5

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

tert-butyl 4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate (PubChem CID 69115564) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is tert-butyl 4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
PubChem CID69115564
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Nametert-butyl 4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(NCc3ccccc3F)c2CN)CC1
InChIInChI=1S/C23H31FN4O2/c1-23(2,3)30-22(29)28-13-11-27(12-14-28)21-10-6-9-20(18(21)15-25)26-16-17-7-4-5-8-19(17)24/h4-10,26H,11-16,25H2,1-3H3
InChIKeyNGDVGQVVLCVDQD-UHFFFAOYSA-N
XLogP3.95
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-(aminomethyl)-3-[(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

Related Compounds

4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylic acid
CID 18444483
tert-butyl 4-[2-(aminomethyl)-3-[(3,4-dichlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 69115650
tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162647853
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
1-[4-[2-(aminomethyl)-3-fluorophenyl]piperazin-1-yl]ethanone
CID 79516677
tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 66765315
tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate
CID 170883717
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
tert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate
CID 69410613
tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate (CID 69115564) is tert-butyl 4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(NCc3ccccc3F)c2CN)CC1.
What is the InChIKey of tert-butyl 4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate?
The InChIKey is NGDVGQVVLCVDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-23(2,3)30-22(29)28-13-11-27(12-14-28)21-10-6-9-20(18(21)15-25)26-16-17-7-4-5-8-19(17)24/h4-10,26H,11-16,25H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate has a molecular weight of 414.53 g/mol, XLogP of 3.95, 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-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 69115564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).