tert-butyl 3-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methylamino]piperidine-1-carboxylate

C25H33BrN2O3 — CID 171919483

IUPACtert-butyl 3-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methylamino]piperidine-1-carboxylate
SMILESCc1cc(Br)cc(CNC2CCCN(C(=O)OC(C)(C)C)C2)c1OCc1ccccc1
InChIInChI=1S/C25H33BrN2O3/c1-18-13-21(26)14-20(23(18)30-17-19-9-6-5-7-10-19)15-27-22-11-8-12-28(16-22)24(29)31-25(2,3)4/h5-7,9-10,13-14,22,27H,8,11-12,15-17H2,1-4H3
InChIKeyQZJIWDLVQNGJBW-UHFFFAOYSA-N
MW489.45 g/mol
LogP5.83
Rot. Bonds6

About tert-butyl 3-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methylamino]piperidine-1-carboxylate

tert-butyl 3-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methylamino]piperidine-1-carboxylate (PubChem CID 171919483) has the molecular formula C25H33BrN2O3 and a molecular weight of 489.45 g/mol. Its IUPAC name is tert-butyl 3-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methylamino]piperidine-1-carboxylate
PubChem CID171919483
Molecular FormulaC25H33BrN2O3
Molecular Weight489.45 g/mol
Exact Mass488.17
IUPAC Nametert-butyl 3-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methylamino]piperidine-1-carboxylate
SMILESCc1cc(Br)cc(CNC2CCCN(C(=O)OC(C)(C)C)C2)c1OCc1ccccc1
InChIInChI=1S/C25H33BrN2O3/c1-18-13-21(26)14-20(23(18)30-17-19-9-6-5-7-10-19)15-27-22-11-8-12-28(16-22)24(29)31-25(2,3)4/h5-7,9-10,13-14,22,27H,8,11-12,15-17H2,1-4H3
InChIKeyQZJIWDLVQNGJBW-UHFFFAOYSA-N
XLogP5.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
N-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methyl]cyclohexanamine
CID 171919480
tert-butyl 4-[(5-bromo-2-methoxy-3-methylphenyl)methylamino]piperidine-1-carboxylate
CID 171919434
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate
CID 107241473
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
CID 96951609
tert-butyl (3R)-3-(3-phenylpropylamino)piperidine-1-carboxylate
CID 175261637
tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
CID 170459926
tert-butyl (3R)-3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630666
tert-butyl 3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630849
tert-butyl 3-[(2,4-dichlorophenyl)methylamino]piperidine-1-carboxylate
CID 107241465
tert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate
CID 97056740

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methylamino]piperidine-1-carboxylate (CID 171919483) is tert-butyl 3-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methylamino]piperidine-1-carboxylate is Cc1cc(Br)cc(CNC2CCCN(C(=O)OC(C)(C)C)C2)c1OCc1ccccc1.
What is the InChIKey of tert-butyl 3-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methylamino]piperidine-1-carboxylate?
The InChIKey is QZJIWDLVQNGJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN2O3/c1-18-13-21(26)14-20(23(18)30-17-19-9-6-5-7-10-19)15-27-22-11-8-12-28(16-22)24(29)31-25(2,3)4/h5-7,9-10,13-14,22,27H,8,11-12,15-17H2,1-4H3.
What are the key properties of tert-butyl 3-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methylamino]piperidine-1-carboxylate?
tert-butyl 3-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methylamino]piperidine-1-carboxylate has a molecular weight of 489.45 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 171919483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).