2-amino-1-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride

C14H19BrClN3O3 — CID 66953172

IUPAC2-amino-1-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCOc1ccc(Br)c(C(=O)N2CCN(C(=O)CN)CC2)c1.Cl
InChIInChI=1S/C14H18BrN3O3.ClH/c1-21-10-2-3-12(15)11(8-10)14(20)18-6-4-17(5-7-18)13(19)9-16;/h2-3,8H,4-7,9,16H2,1H3;1H
InChIKeyCXBKEZQRESMVPV-UHFFFAOYSA-N
MW392.68 g/mol
LogP1.12
Rot. Bonds3

About 2-amino-1-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride

2-amino-1-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride (PubChem CID 66953172) has the molecular formula C14H19BrClN3O3 and a molecular weight of 392.68 g/mol. Its IUPAC name is 2-amino-1-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride
PubChem CID66953172
Molecular FormulaC14H19BrClN3O3
Molecular Weight392.68 g/mol
Exact Mass391.03
IUPAC Name2-amino-1-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCOc1ccc(Br)c(C(=O)N2CCN(C(=O)CN)CC2)c1.Cl
InChIInChI=1S/C14H18BrN3O3.ClH/c1-21-10-2-3-12(15)11(8-10)14(20)18-6-4-17(5-7-18)13(19)9-16;/h2-3,8H,4-7,9,16H2,1H3;1H
InChIKeyCXBKEZQRESMVPV-UHFFFAOYSA-N
XLogP1.12
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.68
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide
CID 61040729
(2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 55885511
tert-butyl N-[2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 59559647
(2-bromo-5-methoxyphenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 62612905
(2-bromo-5-methoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4807090
2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442537
(2-bromo-5-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856193
[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 81468954
(2-bromo-5-methoxyphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62085963
(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
[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 33185375

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-amino-1-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride (CID 66953172) is 2-amino-1-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-amino-1-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-amino-1-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride is COc1ccc(Br)c(C(=O)N2CCN(C(=O)CN)CC2)c1.Cl.
What is the InChIKey of 2-amino-1-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is CXBKEZQRESMVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3.ClH/c1-21-10-2-3-12(15)11(8-10)14(20)18-6-4-17(5-7-18)13(19)9-16;/h2-3,8H,4-7,9,16H2,1H3;1H.
What are the key properties of 2-amino-1-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride?
2-amino-1-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 392.68 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 66953172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).