(E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one

C13H17N3O — CID 115342869

IUPAC(E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one
SMILESNc1cccc(/C=C/C(=O)N2CCNCC2)c1
InChIInChI=1S/C13H17N3O/c14-12-3-1-2-11(10-12)4-5-13(17)16-8-6-15-7-9-16/h1-5,10,15H,6-9,14H2/b5-4+
InChIKeyNGVLUUAKEFKNOS-SNAWJCMRSA-N
MW231.30 g/mol
LogP0.71
Rot. Bonds2

About (E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one

(E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one (PubChem CID 115342869) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one
PubChem CID115342869
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name(E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one
SMILESNc1cccc(/C=C/C(=O)N2CCNCC2)c1
InChIInChI=1S/C13H17N3O/c14-12-3-1-2-11(10-12)4-5-13(17)16-8-6-15-7-9-16/h1-5,10,15H,6-9,14H2/b5-4+
InChIKeyNGVLUUAKEFKNOS-SNAWJCMRSA-N
XLogP0.71
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 54135862
(E)-3-(3-aminophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
CID 39360436
2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
CID 115343530
(E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 103495437
(E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 115342717
(E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one
CID 115343940
(E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 115342682
(E)-3-(3-aminophenyl)-1-(4-ethylpiperidin-1-yl)prop-2-en-1-one
CID 115343373
2-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 115344589
(E)-3-(3-aminophenyl)-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one
CID 115342969
(E)-3-(3-aminophenyl)-1-(2-methylmorpholin-4-yl)prop-2-en-1-one
CID 113290787
(2E,4E)-4-methyl-5-phenyl-1-piperazin-1-ylpenta-2,4-dien-1-one
CID 39256784

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one (CID 115342869) is (E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one is Nc1cccc(/C=C/C(=O)N2CCNCC2)c1.
What is the InChIKey of (E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one?
The InChIKey is NGVLUUAKEFKNOS-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17N3O/c14-12-3-1-2-11(10-12)4-5-13(17)16-8-6-15-7-9-16/h1-5,10,15H,6-9,14H2/b5-4+.
What are the key properties of (E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one?
(E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one has a molecular weight of 231.30 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one is sourced from PubChem (CID 115342869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).