(E)-3-[4-(hydroxyamino)phenyl]-1-(4-propylpiperazin-1-yl)prop-2-en-1-one

C16H23N3O2 — CID 89134605

IUPAC(E)-3-[4-(hydroxyamino)phenyl]-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
SMILESCCCN1CCN(C(=O)/C=C/c2ccc(NO)cc2)CC1
InChIInChI=1S/C16H23N3O2/c1-2-9-18-10-12-19(13-11-18)16(20)8-5-14-3-6-15(17-21)7-4-14/h3-8,17,21H,2,9-13H2,1H3/b8-5+
InChIKeyKPJHTEPEIAVLTE-VMPITWQZSA-N
MW289.38 g/mol
LogP2.06
Rot. Bonds5

About (E)-3-[4-(hydroxyamino)phenyl]-1-(4-propylpiperazin-1-yl)prop-2-en-1-one

(E)-3-[4-(hydroxyamino)phenyl]-1-(4-propylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 89134605) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (E)-3-[4-(hydroxyamino)phenyl]-1-(4-propylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(hydroxyamino)phenyl]-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
PubChem CID89134605
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(E)-3-[4-(hydroxyamino)phenyl]-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
SMILESCCCN1CCN(C(=O)/C=C/c2ccc(NO)cc2)CC1
InChIInChI=1S/C16H23N3O2/c1-2-9-18-10-12-19(13-11-18)16(20)8-5-14-3-6-15(17-21)7-4-14/h3-8,17,21H,2,9-13H2,1H3/b8-5+
InChIKeyKPJHTEPEIAVLTE-VMPITWQZSA-N
XLogP2.06
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 115342682
3-(2-methylphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 69021228
3-(4-methylphenyl)-N-[2-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 2932518
methyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 102603155
1-(4-ethylpiperazin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3440273
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
(Z)-3-(4-methoxyphenyl)-N-[2-[4-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 92903724
N-[4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]prop-1-enyl]phenyl]acetamide
CID 78863171
3-(4-methoxyphenyl)-N-[2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 1008919
(E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 55359738
N-[4-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]acetamide
CID 39878522
(E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164822

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(hydroxyamino)phenyl]-1-(4-propylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(hydroxyamino)phenyl]-1-(4-propylpiperazin-1-yl)prop-2-en-1-one (CID 89134605) is (E)-3-[4-(hydroxyamino)phenyl]-1-(4-propylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(hydroxyamino)phenyl]-1-(4-propylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(hydroxyamino)phenyl]-1-(4-propylpiperazin-1-yl)prop-2-en-1-one is CCCN1CCN(C(=O)/C=C/c2ccc(NO)cc2)CC1.
What is the InChIKey of (E)-3-[4-(hydroxyamino)phenyl]-1-(4-propylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is KPJHTEPEIAVLTE-VMPITWQZSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-2-9-18-10-12-19(13-11-18)16(20)8-5-14-3-6-15(17-21)7-4-14/h3-8,17,21H,2,9-13H2,1H3/b8-5+.
What are the key properties of (E)-3-[4-(hydroxyamino)phenyl]-1-(4-propylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-[4-(hydroxyamino)phenyl]-1-(4-propylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 289.38 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(hydroxyamino)phenyl]-1-(4-propylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 89134605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).