tert-butyl 4-[2-[(4-tert-butyltriazol-1-yl)methyl]phenyl]piperazine-1-carboxylate

C22H33N5O2 — CID 58996662

IUPACtert-butyl 4-[2-[(4-tert-butyltriazol-1-yl)methyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2Cn2cc(C(C)(C)C)nn2)CC1
InChIInChI=1S/C22H33N5O2/c1-21(2,3)19-16-27(24-23-19)15-17-9-7-8-10-18(17)25-11-13-26(14-12-25)20(28)29-22(4,5)6/h7-10,16H,11-15H2,1-6H3
InChIKeyNBGPNPHVUDFOEF-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.68
Rot. Bonds3

About tert-butyl 4-[2-[(4-tert-butyltriazol-1-yl)methyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(4-tert-butyltriazol-1-yl)methyl]phenyl]piperazine-1-carboxylate (PubChem CID 58996662) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is tert-butyl 4-[2-[(4-tert-butyltriazol-1-yl)methyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(4-tert-butyltriazol-1-yl)methyl]phenyl]piperazine-1-carboxylate
PubChem CID58996662
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Nametert-butyl 4-[2-[(4-tert-butyltriazol-1-yl)methyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2Cn2cc(C(C)(C)C)nn2)CC1
InChIInChI=1S/C22H33N5O2/c1-21(2,3)19-16-27(24-23-19)15-17-9-7-8-10-18(17)25-11-13-26(14-12-25)20(28)29-22(4,5)6/h7-10,16H,11-15H2,1-6H3
InChIKeyNBGPNPHVUDFOEF-UHFFFAOYSA-N
XLogP3.68
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-[(4-tert-butyltriazol-1-yl)methyl]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

tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate
CID 170883717
tert-butyl 4-[2-[[acetyl(propyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 142942011
tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 66765315
tert-butyl 4-[2-fluoro-6-(triazol-1-ylmethyl)phenyl]piperazine-1-carboxylate
CID 174427866
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate
CID 67625337
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate
CID 69410613
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 3-benzyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylate
CID 68585750

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(4-tert-butyltriazol-1-yl)methyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(4-tert-butyltriazol-1-yl)methyl]phenyl]piperazine-1-carboxylate (CID 58996662) is tert-butyl 4-[2-[(4-tert-butyltriazol-1-yl)methyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(4-tert-butyltriazol-1-yl)methyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(4-tert-butyltriazol-1-yl)methyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccccc2Cn2cc(C(C)(C)C)nn2)CC1.
What is the InChIKey of tert-butyl 4-[2-[(4-tert-butyltriazol-1-yl)methyl]phenyl]piperazine-1-carboxylate?
The InChIKey is NBGPNPHVUDFOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-21(2,3)19-16-27(24-23-19)15-17-9-7-8-10-18(17)25-11-13-26(14-12-25)20(28)29-22(4,5)6/h7-10,16H,11-15H2,1-6H3.
What are the key properties of tert-butyl 4-[2-[(4-tert-butyltriazol-1-yl)methyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(4-tert-butyltriazol-1-yl)methyl]phenyl]piperazine-1-carboxylate has a molecular weight of 399.54 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(4-tert-butyltriazol-1-yl)methyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 58996662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).