2-(4-ethoxyanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one

C21H27N3O2 — CID 17449282

IUPAC2-(4-ethoxyanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCCOc1ccc(NC(C)C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-3-26-20-11-9-18(10-12-20)22-17(2)21(25)24-15-13-23(14-16-24)19-7-5-4-6-8-19/h4-12,17,22H,3,13-16H2,1-2H3
InChIKeyBWWPESJCECVYNS-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.23
Rot. Bonds6

About 2-(4-ethoxyanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one

2-(4-ethoxyanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 17449282) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-(4-ethoxyanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-ethoxyanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID17449282
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-(4-ethoxyanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCCOc1ccc(NC(C)C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-3-26-20-11-9-18(10-12-20)22-17(2)21(25)24-15-13-23(14-16-24)19-7-5-4-6-8-19/h4-12,17,22H,3,13-16H2,1-2H3
InChIKeyBWWPESJCECVYNS-UHFFFAOYSA-N
XLogP3.23
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-(4-ethoxyanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 17449282) is 2-(4-ethoxyanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-(4-ethoxyanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-(4-ethoxyanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one is CCOc1ccc(NC(C)C(=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 2-(4-ethoxyanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is BWWPESJCECVYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-3-26-20-11-9-18(10-12-20)22-17(2)21(25)24-15-13-23(14-16-24)19-7-5-4-6-8-19/h4-12,17,22H,3,13-16H2,1-2H3.
What are the key properties of 2-(4-ethoxyanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one?
2-(4-ethoxyanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 353.47 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 17449282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).