tert-butyl 4-[4-bromo-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate

C31H38BrN3O2 — CID 21352592

IUPACtert-butyl 4-[4-bromo-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate
SMILESCc1cc(-c2cncc(CN(c3ccc(Br)cc3)C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(C)c1C
InChIInChI=1S/C31H38BrN3O2/c1-21-15-25(16-22(2)23(21)3)26-17-24(18-33-19-26)20-35(28-9-7-27(32)8-10-28)29-11-13-34(14-12-29)30(36)37-31(4,5)6/h7-10,15-19,29H,11-14,20H2,1-6H3
InChIKeyWZTJNYJPLQPVKU-UHFFFAOYSA-N
MW564.57 g/mol
LogP7.84
Rot. Bonds5

About tert-butyl 4-[4-bromo-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate

tert-butyl 4-[4-bromo-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate (PubChem CID 21352592) has the molecular formula C31H38BrN3O2 and a molecular weight of 564.57 g/mol. Its IUPAC name is tert-butyl 4-[4-bromo-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-bromo-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate
PubChem CID21352592
Molecular FormulaC31H38BrN3O2
Molecular Weight564.57 g/mol
Exact Mass563.21
IUPAC Nametert-butyl 4-[4-bromo-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate
SMILESCc1cc(-c2cncc(CN(c3ccc(Br)cc3)C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(C)c1C
InChIInChI=1S/C31H38BrN3O2/c1-21-15-25(16-22(2)23(21)3)26-17-24(18-33-19-26)20-35(28-9-7-27(32)8-10-28)29-11-13-34(14-12-29)30(36)37-31(4,5)6/h7-10,15-19,29H,11-14,20H2,1-6H3
InChIKeyWZTJNYJPLQPVKU-UHFFFAOYSA-N
XLogP7.84
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[4-bromo-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-(3-methyl-2-(pyridin-2-yl)phenyl)piperidine-1-carboxylate
CID 170633547
tert-butyl 4-[4-(trifluoromethyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 20765924
tert-butyl 4-[3,4-difluoro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352587
tert-butyl 4-[3,4-difluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352589
tert-butyl 4-[4-fluoro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352599
tert-butyl 4-[4-fluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352601
(S)-4-(5-bromo-pyridin-3-ylmethyl)-3-(4-fluoro-phenyl)-piperazine-1-carboxylic acid tert-butyl ester
CID 68748476
Tert-butyl 4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 68748478
tert-butyl N-[[2-(3-bromo-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]carbamate
CID 123803757
tert-butyl N-[[4-[[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]phenyl]methyl]-N-(6-bromo-3-pyridinyl)carbamate
CID 134943486
tert-Butyl (1-(3-bromo-5-(4-(trifluoromethyl)phenyl)pyridin-4-yl)piperidin-4-yl)carbamate
CID 125376810
Ethyl 4-(6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 15517998

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-bromo-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-bromo-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate (CID 21352592) is tert-butyl 4-[4-bromo-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-bromo-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-bromo-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate is Cc1cc(-c2cncc(CN(c3ccc(Br)cc3)C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(C)c1C.
What is the InChIKey of tert-butyl 4-[4-bromo-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
The InChIKey is WZTJNYJPLQPVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrN3O2/c1-21-15-25(16-22(2)23(21)3)26-17-24(18-33-19-26)20-35(28-9-7-27(32)8-10-28)29-11-13-34(14-12-29)30(36)37-31(4,5)6/h7-10,15-19,29H,11-14,20H2,1-6H3.
What are the key properties of tert-butyl 4-[4-bromo-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
tert-butyl 4-[4-bromo-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate has a molecular weight of 564.57 g/mol, XLogP of 7.84, 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-bromo-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 21352592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).