tert-butyl N-[2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]carbamate

C19H26BrN3O5 — CID 59559647

IUPACtert-butyl N-[2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCOc1ccc(Br)c(C(=O)N2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H26BrN3O5/c1-19(2,3)28-18(26)21-12-16(24)22-7-9-23(10-8-22)17(25)14-11-13(27-4)5-6-15(14)20/h5-6,11H,7-10,12H2,1-4H3,(H,21,26)
InChIKeyLFFVWEGXCZEPQQ-UHFFFAOYSA-N
MW456.34 g/mol
LogP2.27
Rot. Bonds4

About tert-butyl N-[2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 59559647) has the molecular formula C19H26BrN3O5 and a molecular weight of 456.34 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID59559647
Molecular FormulaC19H26BrN3O5
Molecular Weight456.34 g/mol
Exact Mass455.11
IUPAC Nametert-butyl N-[2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCOc1ccc(Br)c(C(=O)N2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H26BrN3O5/c1-19(2,3)28-18(26)21-12-16(24)22-7-9-23(10-8-22)17(25)14-11-13(27-4)5-6-15(14)20/h5-6,11H,7-10,12H2,1-4H3,(H,21,26)
InChIKeyLFFVWEGXCZEPQQ-UHFFFAOYSA-N
XLogP2.27
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride
CID 66953172
tert-butyl N-[2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543093
tert-butyl N-[2-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543115
tert-butyl N-[2-oxo-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]carbamate
CID 108532803
(2-bromo-5-methoxyphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62085963
4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide
CID 61040729
(2-bromo-5-methoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4807090
(2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 55885511
(2-bromo-5-methoxyphenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63621547
(2-bromo-5-methoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80550754
tert-butyl N-[2-(2-bromo-5-methoxyanilino)ethyl]carbamate
CID 115877169
(2-bromo-5-methoxyphenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 62612905

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]carbamate (CID 59559647) is tert-butyl N-[2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]carbamate is COc1ccc(Br)c(C(=O)N2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl N-[2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is LFFVWEGXCZEPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O5/c1-19(2,3)28-18(26)21-12-16(24)22-7-9-23(10-8-22)17(25)14-11-13(27-4)5-6-15(14)20/h5-6,11H,7-10,12H2,1-4H3,(H,21,26).
What are the key properties of tert-butyl N-[2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 456.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 59559647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).