tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate

C29H41N3O2 — CID 68810453

IUPACtert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C29H41N3O2/c1-28(2,3)34-27(33)30-21-17-29(4,18-22-30)31-19-15-26(16-20-31)32(25-13-9-6-10-14-25)23-24-11-7-5-8-12-24/h5-14,26H,15-23H2,1-4H3
InChIKeyWQDWXRPPBXONCK-UHFFFAOYSA-N
MW463.67 g/mol
LogP5.95
Rot. Bonds5

About tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate (PubChem CID 68810453) has the molecular formula C29H41N3O2 and a molecular weight of 463.67 g/mol. Its IUPAC name is tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate
PubChem CID68810453
Molecular FormulaC29H41N3O2
Molecular Weight463.67 g/mol
Exact Mass463.32
IUPAC Nametert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C29H41N3O2/c1-28(2,3)34-27(33)30-21-17-29(4,18-22-30)31-19-15-26(16-20-31)32(25-13-9-6-10-14-25)23-24-11-7-5-8-12-24/h5-14,26H,15-23H2,1-4H3
InChIKeyWQDWXRPPBXONCK-UHFFFAOYSA-N
XLogP5.95
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
CID 71096758
[4-[4-(N-benzyl-4-methylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 59732269
tert-butyl 4-[3-(dibenzylamino)phenyl]-4-fluoropiperidine-1-carboxylate
CID 129320067
tert-butyl 4-[N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate
CID 10072557
tert-butyl 4-(N-(2-ethoxy-2-oxoethyl)anilino)piperidine-1-carboxylate
CID 126511699
[4-[4-(N-benzyl-3-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 10280109
tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
CID 10024835
tert-butyl 4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidine-1-carboxylate
CID 87570963
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 4-benzyl-4-[benzyl(trifluoromethyl)carbamoyl]piperidine-1-carboxylate
CID 91126915
tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate
CID 10341997

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate (CID 68810453) is tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccccc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
The InChIKey is WQDWXRPPBXONCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O2/c1-28(2,3)34-27(33)30-21-17-29(4,18-22-30)31-19-15-26(16-20-31)32(25-13-9-6-10-14-25)23-24-11-7-5-8-12-24/h5-14,26H,15-23H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate has a molecular weight of 463.67 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 68810453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).