N-[(E)-1-(4-hydroxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide

C21H23N3O3 — CID 5337309

IUPACN-[(E)-1-(4-hydroxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCN1CCN(C(=O)/C(=C\c2ccc(O)cc2)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C21H23N3O3/c1-23-11-13-24(14-12-23)21(27)19(15-16-7-9-18(25)10-8-16)22-20(26)17-5-3-2-4-6-17/h2-10,15,25H,11-14H2,1H3,(H,22,26)/b19-15+
InChIKeyUGJIUSWDHXVDJD-XDJHFCHBSA-N
MW365.43 g/mol
LogP1.94
Rot. Bonds4

About N-[(E)-1-(4-hydroxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(4-hydroxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 5337309) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[(E)-1-(4-hydroxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(4-hydroxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID5337309
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-[(E)-1-(4-hydroxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCN1CCN(C(=O)/C(=C\c2ccc(O)cc2)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C21H23N3O3/c1-23-11-13-24(14-12-23)21(27)19(15-16-7-9-18(25)10-8-16)22-20(26)17-5-3-2-4-6-17/h2-10,15,25H,11-14H2,1H3,(H,22,26)/b19-15+
InChIKeyUGJIUSWDHXVDJD-XDJHFCHBSA-N
XLogP1.94
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-hydroxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(4-hydroxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 5337309) is N-[(E)-1-(4-hydroxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(4-hydroxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(4-hydroxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide is CN1CCN(C(=O)/C(=C\c2ccc(O)cc2)NC(=O)c2ccccc2)CC1.
What is the InChIKey of N-[(E)-1-(4-hydroxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is UGJIUSWDHXVDJD-XDJHFCHBSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-23-11-13-24(14-12-23)21(27)19(15-16-7-9-18(25)10-8-16)22-20(26)17-5-3-2-4-6-17/h2-10,15,25H,11-14H2,1H3,(H,22,26)/b19-15+.
What are the key properties of N-[(E)-1-(4-hydroxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(4-hydroxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 365.43 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-hydroxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 5337309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).