tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate

C18H25BrN2O5 — CID 31517536

IUPACtert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate
SMILESCOc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc(OC)c1Br
InChIInChI=1S/C18H25BrN2O5/c1-18(2,3)26-17(23)21-8-6-20(7-9-21)16(22)12-10-13(24-4)15(19)14(11-12)25-5/h10-11H,6-9H2,1-5H3
InChIKeyZZOICNOKIPGGBO-UHFFFAOYSA-N
MW429.31 g/mol
LogP3.16
Rot. Bonds3

About tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate

tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate (PubChem CID 31517536) has the molecular formula C18H25BrN2O5 and a molecular weight of 429.31 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate
PubChem CID31517536
Molecular FormulaC18H25BrN2O5
Molecular Weight429.31 g/mol
Exact Mass428.09
IUPAC Nametert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate
SMILESCOc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc(OC)c1Br
InChIInChI=1S/C18H25BrN2O5/c1-18(2,3)26-17(23)21-8-6-20(7-9-21)16(22)12-10-13(24-4)15(19)14(11-12)25-5/h10-11H,6-9H2,1-5H3
InChIKeyZZOICNOKIPGGBO-UHFFFAOYSA-N
XLogP3.16
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(4-bromo-2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 164719703
tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate
CID 86725397
2-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 24642596
(4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55413833
2-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55460890
1-[4-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26705908
(4-bromo-3,5-dimethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119542621
(4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31332615
4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-2,6-dione
CID 66083393
2-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]-N-phenylacetamide
CID 31151577
tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678088
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid
CID 171488527

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate (CID 31517536) is tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate is COc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc(OC)c1Br.
What is the InChIKey of tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate?
The InChIKey is ZZOICNOKIPGGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O5/c1-18(2,3)26-17(23)21-8-6-20(7-9-21)16(22)12-10-13(24-4)15(19)14(11-12)25-5/h10-11H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate?
tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate has a molecular weight of 429.31 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 31517536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).