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

C22H23N3O5 — CID 173202824

IUPAC(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)-3-nitrophenyl]prop-2-en-1-one
SMILESCOc1ccc(-c2c(/C=C/C(=O)N3CCN(C(C)=O)CC3)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H23N3O5/c1-16(26)23-12-14-24(15-13-23)21(27)11-8-17-4-3-5-20(25(28)29)22(17)18-6-9-19(30-2)10-7-18/h3-11H,12-15H2,1-2H3/b11-8+
InChIKeyDWGXBDREGPVRGJ-DHZHZOJOSA-N
MW409.44 g/mol
LogP2.97
Rot. Bonds5

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

(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)-3-nitrophenyl]prop-2-en-1-one (PubChem CID 173202824) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)-3-nitrophenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)-3-nitrophenyl]prop-2-en-1-one
PubChem CID173202824
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)-3-nitrophenyl]prop-2-en-1-one
SMILESCOc1ccc(-c2c(/C=C/C(=O)N3CCN(C(C)=O)CC3)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H23N3O5/c1-16(26)23-12-14-24(15-13-23)21(27)11-8-17-4-3-5-20(25(28)29)22(17)18-6-9-19(30-2)10-7-18/h3-11H,12-15H2,1-2H3/b11-8+
InChIKeyDWGXBDREGPVRGJ-DHZHZOJOSA-N
XLogP2.97
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylphenyl)-3-nitrophenyl]prop-2-en-1-one
CID 173202608
(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-chlorophenyl)-3-nitrophenyl]prop-2-en-1-one
CID 173202751
2-(4-methoxyphenyl)-3-nitrobenzaldehyde
CID 174417742
(E)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 35272863
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 11539474
(E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 26556275
(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-(4-ethylpiperazin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 889251
(E)-3-(2,3-dichlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9158405
1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
CID 173202614
(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 35370633
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 9273218

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)-3-nitrophenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)-3-nitrophenyl]prop-2-en-1-one (CID 173202824) is (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)-3-nitrophenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)-3-nitrophenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)-3-nitrophenyl]prop-2-en-1-one is COc1ccc(-c2c(/C=C/C(=O)N3CCN(C(C)=O)CC3)cccc2[N+](=O)[O-])cc1.
What is the InChIKey of (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)-3-nitrophenyl]prop-2-en-1-one?
The InChIKey is DWGXBDREGPVRGJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-16(26)23-12-14-24(15-13-23)21(27)11-8-17-4-3-5-20(25(28)29)22(17)18-6-9-19(30-2)10-7-18/h3-11H,12-15H2,1-2H3/b11-8+.
What are the key properties of (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)-3-nitrophenyl]prop-2-en-1-one?
(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)-3-nitrophenyl]prop-2-en-1-one has a molecular weight of 409.44 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)-3-nitrophenyl]prop-2-en-1-one is sourced from PubChem (CID 173202824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).