(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-3-(3-chlorophenyl)propan-1-one;hydrochloride

C15H21Cl2N3O2 — CID 168922748

IUPAC(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-3-(3-chlorophenyl)propan-1-one;hydrochloride
SMILESCC(=O)N1CCN(C(=O)[C@@H](N)Cc2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C15H20ClN3O2.ClH/c1-11(20)18-5-7-19(8-6-18)15(21)14(17)10-12-3-2-4-13(16)9-12;/h2-4,9,14H,5-8,10,17H2,1H3;1H/t14-;/m0./s1
InChIKeyUAMVCTUZJFVRGY-UQKRIMTDSA-N
MW346.26 g/mol
LogP1.32
Rot. Bonds3

About (2S)-1-(4-acetylpiperazin-1-yl)-2-amino-3-(3-chlorophenyl)propan-1-one;hydrochloride

(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-3-(3-chlorophenyl)propan-1-one;hydrochloride (PubChem CID 168922748) has the molecular formula C15H21Cl2N3O2 and a molecular weight of 346.26 g/mol. Its IUPAC name is (2S)-1-(4-acetylpiperazin-1-yl)-2-amino-3-(3-chlorophenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-3-(3-chlorophenyl)propan-1-one;hydrochloride
PubChem CID168922748
Molecular FormulaC15H21Cl2N3O2
Molecular Weight346.26 g/mol
Exact Mass345.10
IUPAC Name(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-3-(3-chlorophenyl)propan-1-one;hydrochloride
SMILESCC(=O)N1CCN(C(=O)[C@@H](N)Cc2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C15H20ClN3O2.ClH/c1-11(20)18-5-7-19(8-6-18)15(21)14(17)10-12-3-2-4-13(16)9-12;/h2-4,9,14H,5-8,10,17H2,1H3;1H/t14-;/m0./s1
InChIKeyUAMVCTUZJFVRGY-UQKRIMTDSA-N
XLogP1.32
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one
CID 53249967
3-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502539
4-[1-[2-amino-3-(3-chlorophenyl)propanoyl]piperidin-4-yl]-N-hydroxybutanamide
CID 87748465
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
2-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120984969
(2R)-2-amino-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one
CID 78984747
(2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119287937
1-(4-acetylpiperazin-1-yl)-3-(3-methylphenyl)-2-[(3-methylphenyl)methyl]propan-1-one
CID 110408745
2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one
CID 143338881
(2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119831562
(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one
CID 88677274
4-(2-amino-3-phenylpropanoyl)piperazine-1-sulfonamide;hydrochloride
CID 119277565

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-acetylpiperazin-1-yl)-2-amino-3-(3-chlorophenyl)propan-1-one;hydrochloride?
The IUPAC name of (2S)-1-(4-acetylpiperazin-1-yl)-2-amino-3-(3-chlorophenyl)propan-1-one;hydrochloride (CID 168922748) is (2S)-1-(4-acetylpiperazin-1-yl)-2-amino-3-(3-chlorophenyl)propan-1-one;hydrochloride.
What is the SMILES notation for (2S)-1-(4-acetylpiperazin-1-yl)-2-amino-3-(3-chlorophenyl)propan-1-one;hydrochloride?
The canonical SMILES for (2S)-1-(4-acetylpiperazin-1-yl)-2-amino-3-(3-chlorophenyl)propan-1-one;hydrochloride is CC(=O)N1CCN(C(=O)[C@@H](N)Cc2cccc(Cl)c2)CC1.Cl.
What is the InChIKey of (2S)-1-(4-acetylpiperazin-1-yl)-2-amino-3-(3-chlorophenyl)propan-1-one;hydrochloride?
The InChIKey is UAMVCTUZJFVRGY-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H20ClN3O2.ClH/c1-11(20)18-5-7-19(8-6-18)15(21)14(17)10-12-3-2-4-13(16)9-12;/h2-4,9,14H,5-8,10,17H2,1H3;1H/t14-;/m0./s1.
What are the key properties of (2S)-1-(4-acetylpiperazin-1-yl)-2-amino-3-(3-chlorophenyl)propan-1-one;hydrochloride?
(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-3-(3-chlorophenyl)propan-1-one;hydrochloride has a molecular weight of 346.26 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-acetylpiperazin-1-yl)-2-amino-3-(3-chlorophenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 168922748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).