(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-methylphenyl)-3-nitrophenyl]prop-2-en-1-one

C22H23N3O4 — CID 173202608

IUPAC(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-methylphenyl)-3-nitrophenyl]prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2-c2ccccc2C)CC1
InChIInChI=1S/C22H23N3O4/c1-16-6-3-4-8-19(16)22-18(7-5-9-20(22)25(28)29)10-11-21(27)24-14-12-23(13-15-24)17(2)26/h3-11H,12-15H2,1-2H3/b11-10+
InChIKeyIXRHNUDJRJMJOP-ZHACJKMWSA-N
MW393.44 g/mol
LogP3.27
Rot. Bonds4

About (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-methylphenyl)-3-nitrophenyl]prop-2-en-1-one

(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-methylphenyl)-3-nitrophenyl]prop-2-en-1-one (PubChem CID 173202608) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-methylphenyl)-3-nitrophenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-methylphenyl)-3-nitrophenyl]prop-2-en-1-one
PubChem CID173202608
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-methylphenyl)-3-nitrophenyl]prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2-c2ccccc2C)CC1
InChIInChI=1S/C22H23N3O4/c1-16-6-3-4-8-19(16)22-18(7-5-9-20(22)25(28)29)10-11-21(27)24-14-12-23(13-15-24)17(2)26/h3-11H,12-15H2,1-2H3/b11-10+
InChIKeyIXRHNUDJRJMJOP-ZHACJKMWSA-N
XLogP3.27
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-chlorophenyl)-3-nitrophenyl]prop-2-en-1-one
CID 173202751
(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)-3-nitrophenyl]prop-2-en-1-one
CID 173202824
1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
CID 173202614
(E)-1-(4-ethylpiperazin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 889251
(E)-1-(3-hydroxypiperidin-1-yl)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one
CID 173202885
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 10788518
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(2-bromophenyl)-2-nitrophenyl]sulfanyl-2-(2-bromophenyl)-3-nitrophenyl]prop-2-en-1-one
CID 87955703
N-(4-methylphenyl)sulfonyl-1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide
CID 173202804
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-phenylphenyl]sulfanyl-3-nitro-2-phenylphenyl]prop-2-en-1-one
CID 87955513
(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 35370633
1-(4-acetylpiperazin-1-yl)-3-[4-[4-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-pyrrolidin-1-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-pyrrolidin-1-ylphenyl)phenyl]prop-2-en-1-one
CID 91308092
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 26867470

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-methylphenyl)-3-nitrophenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-methylphenyl)-3-nitrophenyl]prop-2-en-1-one (CID 173202608) is (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-methylphenyl)-3-nitrophenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-methylphenyl)-3-nitrophenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-methylphenyl)-3-nitrophenyl]prop-2-en-1-one is CC(=O)N1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2-c2ccccc2C)CC1.
What is the InChIKey of (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-methylphenyl)-3-nitrophenyl]prop-2-en-1-one?
The InChIKey is IXRHNUDJRJMJOP-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-16-6-3-4-8-19(16)22-18(7-5-9-20(22)25(28)29)10-11-21(27)24-14-12-23(13-15-24)17(2)26/h3-11H,12-15H2,1-2H3/b11-10+.
What are the key properties of (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-methylphenyl)-3-nitrophenyl]prop-2-en-1-one?
(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-methylphenyl)-3-nitrophenyl]prop-2-en-1-one has a molecular weight of 393.44 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-methylphenyl)-3-nitrophenyl]prop-2-en-1-one is sourced from PubChem (CID 173202608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).