2-(4-aminophenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone;dihydrochloride

C19H30Cl2N4O2 — CID 119837247

IUPAC2-(4-aminophenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.Nc1ccc(CC(=O)N2CCN(CC(=O)N3CCCCC3)CC2)cc1
InChIInChI=1S/C19H28N4O2.2ClH/c20-17-6-4-16(5-7-17)14-18(24)23-12-10-21(11-13-23)15-19(25)22-8-2-1-3-9-22;;/h4-7H,1-3,8-15,20H2;2*1H
InChIKeyKUNMMRKIUFSWHA-UHFFFAOYSA-N
MW417.38 g/mol
LogP1.81
Rot. Bonds4

About 2-(4-aminophenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone;dihydrochloride

2-(4-aminophenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 119837247) has the molecular formula C19H30Cl2N4O2 and a molecular weight of 417.38 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone;dihydrochloride
PubChem CID119837247
Molecular FormulaC19H30Cl2N4O2
Molecular Weight417.38 g/mol
Exact Mass416.17
IUPAC Name2-(4-aminophenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.Nc1ccc(CC(=O)N2CCN(CC(=O)N3CCCCC3)CC2)cc1
InChIInChI=1S/C19H28N4O2.2ClH/c20-17-6-4-16(5-7-17)14-18(24)23-12-10-21(11-13-23)15-19(25)22-8-2-1-3-9-22;;/h4-7H,1-3,8-15,20H2;2*1H
InChIKeyKUNMMRKIUFSWHA-UHFFFAOYSA-N
XLogP1.81
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(4-aminophenyl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 119836881
2-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]acetic acid
CID 62823044
2-(4-aminophenyl)-1-[4-(cyclohexylmethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119843108
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
2-(3-hydroxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone
CID 146087611
2-(4-aminophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 119842927
2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119860765
2-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 119843176
2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 60964119
2-(4-aminophenyl)-1-(4-phenylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826832
2-(4-aminophenyl)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]ethanone
CID 119730626
2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone
CID 119891341

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(4-aminophenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone;dihydrochloride (CID 119837247) is 2-(4-aminophenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone;dihydrochloride is Cl.Cl.Nc1ccc(CC(=O)N2CCN(CC(=O)N3CCCCC3)CC2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is KUNMMRKIUFSWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2.2ClH/c20-17-6-4-16(5-7-17)14-18(24)23-12-10-21(11-13-23)15-19(25)22-8-2-1-3-9-22;;/h4-7H,1-3,8-15,20H2;2*1H.
What are the key properties of 2-(4-aminophenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone;dihydrochloride?
2-(4-aminophenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 417.38 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119837247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).