(2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one

C21H24ClN3O2 — CID 119287937

IUPAC(2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H24ClN3O2/c22-18-8-6-17(7-9-18)15-20(26)24-10-12-25(13-11-24)21(27)19(23)14-16-4-2-1-3-5-16/h1-9,19H,10-15,23H2/t19-/m0/s1
InChIKeyVTZADJQNCVGCTF-IBGZPJMESA-N
MW385.90 g/mol
LogP2.12
Rot. Bonds5

About (2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one

(2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 119287937) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID119287937
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name(2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H24ClN3O2/c22-18-8-6-17(7-9-18)15-20(26)24-10-12-25(13-11-24)21(27)19(23)14-16-4-2-1-3-5-16/h1-9,19H,10-15,23H2/t19-/m0/s1
InChIKeyVTZADJQNCVGCTF-IBGZPJMESA-N
XLogP2.12
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one
CID 143338881
3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119949792
3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119949791
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one
CID 88677274
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 78882190
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-one
CID 58996760
4-(2-amino-3-phenylpropanoyl)piperazine-1-sulfonamide;hydrochloride
CID 119277565
3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119720809
(2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-phenylpropan-1-one
CID 61430391
2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 69184928
(2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119307923

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one (CID 119287937) is (2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one is N[C@@H](Cc1ccccc1)C(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is VTZADJQNCVGCTF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24ClN3O2/c22-18-8-6-17(7-9-18)15-20(26)24-10-12-25(13-11-24)21(27)19(23)14-16-4-2-1-3-5-16/h1-9,19H,10-15,23H2/t19-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one?
(2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 385.90 g/mol, XLogP of 2.12, 5 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-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 119287937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).