(E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one

C14H19N3O — CID 82365922

IUPAC(E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(N)CC2)cc1
InChIInChI=1S/C14H19N3O/c1-12-2-4-13(5-3-12)6-7-14(18)16-8-10-17(15)11-9-16/h2-7H,8-11,15H2,1H3/b7-6+
InChIKeyHCGFSUGPDKRDPX-VOTSOKGWSA-N
MW245.33 g/mol
LogP1.03
Rot. Bonds2

About (E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one

(E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 82365922) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is (E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID82365922
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name(E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(N)CC2)cc1
InChIInChI=1S/C14H19N3O/c1-12-2-4-13(5-3-12)6-7-14(18)16-8-10-17(15)11-9-16/h2-7H,8-11,15H2,1H3/b7-6+
InChIKeyHCGFSUGPDKRDPX-VOTSOKGWSA-N
XLogP1.03
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 134026519
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979
(E)-1-(4-aminopiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 82365942
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 106671500
(E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 896401
(E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 868669
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 79029758
3-(4-methylphenyl)-N-[2-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 2932518
(E)-3-(4-methylphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8642391
(E)-3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 115342949
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 6214204
(E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 55359738

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one (CID 82365922) is (E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCN(N)CC2)cc1.
What is the InChIKey of (E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is HCGFSUGPDKRDPX-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H19N3O/c1-12-2-4-13(5-3-12)6-7-14(18)16-8-10-17(15)11-9-16/h2-7H,8-11,15H2,1H3/b7-6+.
What are the key properties of (E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one?
(E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 245.33 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 82365922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).