tert-butyl N-[[1-(4-bromo-3,5-dimethoxybenzoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate

C23H35BrN2O5 — CID 55825835

IUPACtert-butyl N-[[1-(4-bromo-3,5-dimethoxybenzoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCOc1cc(C(=O)N2CCCC(CN(C(=O)OC(C)(C)C)C(C)C)C2)cc(OC)c1Br
InChIInChI=1S/C23H35BrN2O5/c1-15(2)26(22(28)31-23(3,4)5)14-16-9-8-10-25(13-16)21(27)17-11-18(29-6)20(24)19(12-17)30-7/h11-12,15-16H,8-10,13-14H2,1-7H3
InChIKeyWEXAHMITBVVPDY-UHFFFAOYSA-N
MW499.45 g/mol
LogP4.96
Rot. Bonds6

About tert-butyl N-[[1-(4-bromo-3,5-dimethoxybenzoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate

tert-butyl N-[[1-(4-bromo-3,5-dimethoxybenzoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate (PubChem CID 55825835) has the molecular formula C23H35BrN2O5 and a molecular weight of 499.45 g/mol. Its IUPAC name is tert-butyl N-[[1-(4-bromo-3,5-dimethoxybenzoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(4-bromo-3,5-dimethoxybenzoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
PubChem CID55825835
Molecular FormulaC23H35BrN2O5
Molecular Weight499.45 g/mol
Exact Mass498.17
IUPAC Nametert-butyl N-[[1-(4-bromo-3,5-dimethoxybenzoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCOc1cc(C(=O)N2CCCC(CN(C(=O)OC(C)(C)C)C(C)C)C2)cc(OC)c1Br
InChIInChI=1S/C23H35BrN2O5/c1-15(2)26(22(28)31-23(3,4)5)14-16-9-8-10-25(13-16)21(27)17-11-18(29-6)20(24)19(12-17)30-7/h11-12,15-16H,8-10,13-14H2,1-7H3
InChIKeyWEXAHMITBVVPDY-UHFFFAOYSA-N
XLogP4.96
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(4-bromo-3,5-dimethoxybenzoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[[1-(4-bromo-3,5-dimethoxybenzoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate (CID 55825835) is tert-butyl N-[[1-(4-bromo-3,5-dimethoxybenzoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-(4-bromo-3,5-dimethoxybenzoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[[1-(4-bromo-3,5-dimethoxybenzoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate is COc1cc(C(=O)N2CCCC(CN(C(=O)OC(C)(C)C)C(C)C)C2)cc(OC)c1Br.
What is the InChIKey of tert-butyl N-[[1-(4-bromo-3,5-dimethoxybenzoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The InChIKey is WEXAHMITBVVPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BrN2O5/c1-15(2)26(22(28)31-23(3,4)5)14-16-9-8-10-25(13-16)21(27)17-11-18(29-6)20(24)19(12-17)30-7/h11-12,15-16H,8-10,13-14H2,1-7H3.
What are the key properties of tert-butyl N-[[1-(4-bromo-3,5-dimethoxybenzoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
tert-butyl N-[[1-(4-bromo-3,5-dimethoxybenzoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate has a molecular weight of 499.45 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(4-bromo-3,5-dimethoxybenzoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 55825835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).