1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one

C23H29N3O3 — CID 119796851

IUPAC1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one
SMILESCCc1ccc(OC(C)C(=O)N2CCN(C(=O)Cc3ccc(N)cc3)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-3-18-6-10-21(11-7-18)29-17(2)23(28)26-14-12-25(13-15-26)22(27)16-19-4-8-20(24)9-5-19/h4-11,17H,3,12-16,24H2,1-2H3
InChIKeyYSFBUMLHSPVXMB-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.51
Rot. Bonds6

About 1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one

1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one (PubChem CID 119796851) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one
PubChem CID119796851
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one
SMILESCCc1ccc(OC(C)C(=O)N2CCN(C(=O)Cc3ccc(N)cc3)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-3-18-6-10-21(11-7-18)29-17(2)23(28)26-14-12-25(13-15-26)22(27)16-19-4-8-20(24)9-5-19/h4-11,17H,3,12-16,24H2,1-2H3
InChIKeyYSFBUMLHSPVXMB-UHFFFAOYSA-N
XLogP2.51
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.51
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-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981285
1-[4-[2-(4-ethoxyphenyl)acetyl]piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534665
1-[4-(2-chloropropanoyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one
CID 146086073
1-[4-(2-phenylacetyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108534738
1-(4-aminopiperidin-1-yl)-2-(4-ethylphenoxy)propan-1-one
CID 82043331
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108544454
1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride
CID 119796866
(2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 124683688
2-(4-ethylphenoxy)-1-[4-(3-hydroxypropyl)piperazin-1-yl]propan-1-one
CID 111434630
1-[2-(4-ethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 54793784
2-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 119843176
ethyl 4-[2-(4-ethylphenyl)acetyl]piperazine-1-carboxylate
CID 99623799

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one?
The IUPAC name of 1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one (CID 119796851) is 1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one is CCc1ccc(OC(C)C(=O)N2CCN(C(=O)Cc3ccc(N)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one?
The InChIKey is YSFBUMLHSPVXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-3-18-6-10-21(11-7-18)29-17(2)23(28)26-14-12-25(13-15-26)22(27)16-19-4-8-20(24)9-5-19/h4-11,17H,3,12-16,24H2,1-2H3.
What are the key properties of 1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one?
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one has a molecular weight of 395.50 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one is sourced from PubChem (CID 119796851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).