1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride

C22H28ClN3O2 — CID 119444703

IUPAC1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride
SMILESCl.Nc1ccc(CC(=O)N2CCN(C(=O)CCCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O2.ClH/c23-20-11-9-19(10-12-20)17-22(27)25-15-13-24(14-16-25)21(26)8-4-7-18-5-2-1-3-6-18;/h1-3,5-6,9-12H,4,7-8,13-17,23H2;1H
InChIKeySLWUNDQQUJZTCT-UHFFFAOYSA-N
MW401.94 g/mol
LogP2.93
Rot. Bonds6

About 1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride

1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride (PubChem CID 119444703) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride
PubChem CID119444703
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride
SMILESCl.Nc1ccc(CC(=O)N2CCN(C(=O)CCCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O2.ClH/c23-20-11-9-19(10-12-20)17-22(27)25-15-13-24(14-16-25)21(26)8-4-7-18-5-2-1-3-6-18;/h1-3,5-6,9-12H,4,7-8,13-17,23H2;1H
InChIKeySLWUNDQQUJZTCT-UHFFFAOYSA-N
XLogP2.93
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 119444704
2-(4-aminophenyl)-1-(4-phenylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826832
4-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one
CID 19772115
2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 119687217
2-(4-aminophenyl)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119811821
1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 120629543
2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119860765
1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119762590
2-(4-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62204619
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
4-(2-phenylacetyl)piperazine-1-carboxamide
CID 21469263
2-(4-aminophenyl)-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]acetamide
CID 119885899

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride?
The IUPAC name of 1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride (CID 119444703) is 1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride is Cl.Nc1ccc(CC(=O)N2CCN(C(=O)CCCc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride?
The InChIKey is SLWUNDQQUJZTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2.ClH/c23-20-11-9-19(10-12-20)17-22(27)25-15-13-24(14-16-25)21(26)8-4-7-18-5-2-1-3-6-18;/h1-3,5-6,9-12H,4,7-8,13-17,23H2;1H.
What are the key properties of 1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride?
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride has a molecular weight of 401.94 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride is sourced from PubChem (CID 119444703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).