tert-butyl N-[[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]methyl]carbamate

C25H32BrClN2O3 — CID 91177004

IUPACtert-butyl N-[[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H32BrClN2O3/c1-25(2,3)32-24(30)28-15-18-10-12-29(13-11-18)16-20-14-21(26)6-9-23(20)31-17-19-4-7-22(27)8-5-19/h4-9,14,18H,10-13,15-17H2,1-3H3,(H,28,30)
InChIKeyICVMATXAXLKOTL-UHFFFAOYSA-N
MW523.90 g/mol
LogP6.42
Rot. Bonds7

About tert-butyl N-[[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]methyl]carbamate (PubChem CID 91177004) has the molecular formula C25H32BrClN2O3 and a molecular weight of 523.90 g/mol. Its IUPAC name is tert-butyl N-[[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]methyl]carbamate
PubChem CID91177004
Molecular FormulaC25H32BrClN2O3
Molecular Weight523.90 g/mol
Exact Mass522.13
IUPAC Nametert-butyl N-[[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H32BrClN2O3/c1-25(2,3)32-24(30)28-15-18-10-12-29(13-11-18)16-20-14-21(26)6-9-23(20)31-17-19-4-7-22(27)8-5-19/h4-9,14,18H,10-13,15-17H2,1-3H3,(H,28,30)
InChIKeyICVMATXAXLKOTL-UHFFFAOYSA-N
XLogP6.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.90
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]methyl]carbamate (CID 91177004) is tert-butyl N-[[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl N-[[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]methyl]carbamate?
The InChIKey is ICVMATXAXLKOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrClN2O3/c1-25(2,3)32-24(30)28-15-18-10-12-29(13-11-18)16-20-14-21(26)6-9-23(20)31-17-19-4-7-22(27)8-5-19/h4-9,14,18H,10-13,15-17H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl N-[[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 523.90 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 91177004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).