(E)-1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperazin-1-yl]-3-phenylprop-2-en-1-one

C26H32N2O3 — CID 108568664

IUPAC(E)-1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C26H32N2O3/c1-20-10-12-23(22(18-20)26(2,3)4)31-19-25(30)28-16-14-27(15-17-28)24(29)13-11-21-8-6-5-7-9-21/h5-13,18H,14-17,19H2,1-4H3/b13-11+
InChIKeyKADCERFZWXVODC-ACCUITESSA-N
MW420.55 g/mol
LogP4.06
Rot. Bonds5

About (E)-1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperazin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 108568664) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is (E)-1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID108568664
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name(E)-1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C26H32N2O3/c1-20-10-12-23(22(18-20)26(2,3)4)31-19-25(30)28-16-14-27(15-17-28)24(29)13-11-21-8-6-5-7-9-21/h5-13,18H,14-17,19H2,1-4H3/b13-11+
InChIKeyKADCERFZWXVODC-ACCUITESSA-N
XLogP4.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperazin-1-yl]-3-phenylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546462
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108535649
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108546454
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone
CID 108763859
(2-tert-butyl-4-methylphenyl) 3-phenylprop-2-enoate
CID 4940161
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone
CID 108568669
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545179
N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3,3-dimethylbutanamide
CID 108564984
2-(2-tert-butyl-4-methylphenoxy)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 3285362
2-(2-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 60681856
2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-methylbenzoic acid
CID 61379862
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108546453

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 108568664) is (E)-1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is Cc1ccc(OCC(=O)N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(C(C)(C)C)c1.
What is the InChIKey of (E)-1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is KADCERFZWXVODC-ACCUITESSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-20-10-12-23(22(18-20)26(2,3)4)31-19-25(30)28-16-14-27(15-17-28)24(29)13-11-21-8-6-5-7-9-21/h5-13,18H,14-17,19H2,1-4H3/b13-11+.
What are the key properties of (E)-1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 420.55 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 108568664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).