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

C21H25Cl2N3O2 — CID 119949791

IUPAC3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
SMILESCl.NC(CC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C21H24ClN3O2.ClH/c22-18-8-6-16(7-9-18)14-20(26)24-10-12-25(13-11-24)21(27)15-19(23)17-4-2-1-3-5-17;/h1-9,19H,10-15,23H2;1H
InChIKeyKTFHJPLTWARSAM-UHFFFAOYSA-N
MW422.36 g/mol
LogP3.07
Rot. Bonds5

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

3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride (PubChem CID 119949791) has the molecular formula C21H25Cl2N3O2 and a molecular weight of 422.36 g/mol. Its IUPAC name is 3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
PubChem CID119949791
Molecular FormulaC21H25Cl2N3O2
Molecular Weight422.36 g/mol
Exact Mass421.13
IUPAC Name3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
SMILESCl.NC(CC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C21H24ClN3O2.ClH/c22-18-8-6-16(7-9-18)14-20(26)24-10-12-25(13-11-24)21(27)15-19(23)17-4-2-1-3-5-17;/h1-9,19H,10-15,23H2;1H
InChIKeyKTFHJPLTWARSAM-UHFFFAOYSA-N
XLogP3.07
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119949792
3-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119950536
3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119720809
(2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119287937
3-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 24701184
4-(3-amino-3-phenylpropanoyl)piperazine-1-sulfonamide
CID 61041324
3-amino-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;hydrochloride
CID 71897861
2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-N-hydroxy-2-phenylacetamide
CID 174606877
3-amino-1-[4-(2-phenylacetyl)piperazin-1-yl]butan-1-one
CID 119708809
3-amino-1-[4-(2-methoxyacetyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119949477
1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 55657332
3-amino-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119952742

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride (CID 119949791) is 3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride is Cl.NC(CC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of 3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride?
The InChIKey is KTFHJPLTWARSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2.ClH/c22-18-8-6-16(7-9-18)14-20(26)24-10-12-25(13-11-24)21(27)15-19(23)17-4-2-1-3-5-17;/h1-9,19H,10-15,23H2;1H.
What are the key properties of 3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride?
3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride has a molecular weight of 422.36 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 119949791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).