2-hydroxy-3-[3-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide

C17H21N3O3 — CID 170157097

IUPAC2-hydroxy-3-[3-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESCN1CCN(C(=O)/C=C/c2cccc(C=C(O)C(N)=O)c2)CC1
InChIInChI=1S/C17H21N3O3/c1-19-7-9-20(10-8-19)16(22)6-5-13-3-2-4-14(11-13)12-15(21)17(18)23/h2-6,11-12,21H,7-10H2,1H3,(H2,18,23)/b6-5+,15-12?
InChIKeyQREYYZZATVLEAP-MQSRJKQFSA-N
MW315.37 g/mol
LogP0.86
Rot. Bonds4

About 2-hydroxy-3-[3-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide

2-hydroxy-3-[3-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (PubChem CID 170157097) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-hydroxy-3-[3-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-hydroxy-3-[3-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
PubChem CID170157097
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-hydroxy-3-[3-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESCN1CCN(C(=O)/C=C/c2cccc(C=C(O)C(N)=O)c2)CC1
InChIInChI=1S/C17H21N3O3/c1-19-7-9-20(10-8-19)16(22)6-5-13-3-2-4-14(11-13)12-15(21)17(18)23/h2-6,11-12,21H,7-10H2,1H3,(H2,18,23)/b6-5+,15-12?
InChIKeyQREYYZZATVLEAP-MQSRJKQFSA-N
XLogP0.86
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 78583442
(E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 115342717
(E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 115342869
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 78832553
(E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 115342682
4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 678137
(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
(Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 94760081
(E)-3-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 67083971
(E)-1-(4-ethylpiperazin-1-yl)-3-(3-phenylphenyl)prop-2-en-1-one
CID 75362636
3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride
CID 73452795

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[3-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The IUPAC name of 2-hydroxy-3-[3-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (CID 170157097) is 2-hydroxy-3-[3-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-hydroxy-3-[3-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The canonical SMILES for 2-hydroxy-3-[3-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is CN1CCN(C(=O)/C=C/c2cccc(C=C(O)C(N)=O)c2)CC1.
What is the InChIKey of 2-hydroxy-3-[3-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The InChIKey is QREYYZZATVLEAP-MQSRJKQFSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-19-7-9-20(10-8-19)16(22)6-5-13-3-2-4-14(11-13)12-15(21)17(18)23/h2-6,11-12,21H,7-10H2,1H3,(H2,18,23)/b6-5+,15-12?.
What are the key properties of 2-hydroxy-3-[3-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
2-hydroxy-3-[3-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide has a molecular weight of 315.37 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[3-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is sourced from PubChem (CID 170157097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).