tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylate

C29H40N2O2 — CID 67249256

IUPACtert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)CC1
InChIInChI=1S/C29H40N2O2/c1-27(2,3)33-26(32)31-17-15-30(16-18-31)23-10-8-9-21(19-23)22-11-12-24-25(20-22)29(6,7)14-13-28(24,4)5/h8-12,19-20H,13-18H2,1-7H3
InChIKeyISVKRVGQCAGDKV-UHFFFAOYSA-N
MW448.65 g/mol
LogP6.76
Rot. Bonds2

About tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylate (PubChem CID 67249256) has the molecular formula C29H40N2O2 and a molecular weight of 448.65 g/mol. Its IUPAC name is tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylate
PubChem CID67249256
Molecular FormulaC29H40N2O2
Molecular Weight448.65 g/mol
Exact Mass448.31
IUPAC Nametert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)CC1
InChIInChI=1S/C29H40N2O2/c1-27(2,3)33-26(32)31-17-15-30(16-18-31)23-10-8-9-21(19-23)22-11-12-24-25(20-22)29(6,7)14-13-28(24,4)5/h8-12,19-20H,13-18H2,1-7H3
InChIKeyISVKRVGQCAGDKV-UHFFFAOYSA-N
XLogP6.76
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylic acid
CID 67608931
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate
CID 20785690
tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 168512697
tert-butyl 4-[3-(2-methoxy-3-oxoprop-2-enyl)phenyl]piperazine-1-carboxylate
CID 155669793
tert-butyl 4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidine-1-carboxylate
CID 67324522
tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate
CID 163422104
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylate (CID 67249256) is tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is ISVKRVGQCAGDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O2/c1-27(2,3)33-26(32)31-17-15-30(16-18-31)23-10-8-9-21(19-23)22-11-12-24-25(20-22)29(6,7)14-13-28(24,4)5/h8-12,19-20H,13-18H2,1-7H3.
What are the key properties of tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 448.65 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 67249256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).