(2S)-2-amino-1-[4-(4-bromobenzoyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride

C16H23BrClN3O2 — CID 119309545

IUPAC(2S)-2-amino-1-[4-(4-bromobenzoyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride
SMILESCC(C)[C@H](N)C(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1.Cl
InChIInChI=1S/C16H22BrN3O2.ClH/c1-11(2)14(18)16(22)20-9-7-19(8-10-20)15(21)12-3-5-13(17)6-4-12;/h3-6,11,14H,7-10,18H2,1-2H3;1H/t14-;/m0./s1
InChIKeySRJZRDOVRDBXDH-UQKRIMTDSA-N
MW404.74 g/mol
LogP2.14
Rot. Bonds3

About (2S)-2-amino-1-[4-(4-bromobenzoyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride

(2S)-2-amino-1-[4-(4-bromobenzoyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride (PubChem CID 119309545) has the molecular formula C16H23BrClN3O2 and a molecular weight of 404.74 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(4-bromobenzoyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(4-bromobenzoyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride
PubChem CID119309545
Molecular FormulaC16H23BrClN3O2
Molecular Weight404.74 g/mol
Exact Mass403.07
IUPAC Name(2S)-2-amino-1-[4-(4-bromobenzoyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride
SMILESCC(C)[C@H](N)C(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1.Cl
InChIInChI=1S/C16H22BrN3O2.ClH/c1-11(2)14(18)16(22)20-9-7-19(8-10-20)15(21)12-3-5-13(17)6-4-12;/h3-6,11,14H,7-10,18H2,1-2H3;1H/t14-;/m0./s1
InChIKeySRJZRDOVRDBXDH-UQKRIMTDSA-N
XLogP2.14
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.74
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-1-[4-(4-bromobenzoyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride with MolForge

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Related Compounds

1-[4-(4-bromobenzoyl)piperazin-1-yl]ethanone
CID 23145474
2-methylpropyl 4-(4-bromobenzoyl)piperazine-1-carboxylate
CID 108567941
(4-bromophenyl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95326223
(2R)-2-amino-1-[4-(4-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119279414
[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108534348
3-amino-1-[4-(4-bromobenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119309527
(2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282099
4-amino-1-[4-(4-bromobenzoyl)piperazin-1-yl]butan-1-one
CID 119309548
(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119291825
(2S)-2-amino-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one;hydrochloride
CID 119282161
2-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 110365423
4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxylic acid
CID 141387551

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(4-bromobenzoyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(4-bromobenzoyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride (CID 119309545) is (2S)-2-amino-1-[4-(4-bromobenzoyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(4-bromobenzoyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(4-bromobenzoyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride is CC(C)[C@H](N)C(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(4-bromobenzoyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride?
The InChIKey is SRJZRDOVRDBXDH-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H22BrN3O2.ClH/c1-11(2)14(18)16(22)20-9-7-19(8-10-20)15(21)12-3-5-13(17)6-4-12;/h3-6,11,14H,7-10,18H2,1-2H3;1H/t14-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[4-(4-bromobenzoyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride?
(2S)-2-amino-1-[4-(4-bromobenzoyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride has a molecular weight of 404.74 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(4-bromobenzoyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride is sourced from PubChem (CID 119309545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).