(E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one

C28H31N3O2 — CID 5471051

IUPAC(E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one
SMILESNc1cccc(/C=C/C(=O)N2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C28H31N3O2/c29-26-13-7-8-23(22-26)14-15-27(32)31-18-16-30(17-19-31)20-21-33-28(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-15,22,28H,16-21,29H2/b15-14+
InChIKeyIPWNAYSDAGGVPF-CCEZHUSRSA-N
MW441.58 g/mol
LogP4.23
Rot. Bonds8

About (E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 5471051) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID5471051
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name(E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one
SMILESNc1cccc(/C=C/C(=O)N2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C28H31N3O2/c29-26-13-7-8-23(22-26)14-15-27(32)31-18-16-30(17-19-31)20-21-33-28(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-15,22,28H,16-21,29H2/b15-14+
InChIKeyIPWNAYSDAGGVPF-CCEZHUSRSA-N
XLogP4.23
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one (CID 5471051) is (E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one is Nc1cccc(/C=C/C(=O)N2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of (E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IPWNAYSDAGGVPF-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H31N3O2/c29-26-13-7-8-23(22-26)14-15-27(32)31-18-16-30(17-19-31)20-21-33-28(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-15,22,28H,16-21,29H2/b15-14+.
What are the key properties of (E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 441.58 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 5471051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).