(E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one

C21H23N3O5 — CID 26556275

IUPAC(E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C21H23N3O5/c1-28-17-8-9-20(29-2)16(15-17)7-10-21(25)23-13-11-22(12-14-23)18-5-3-4-6-19(18)24(26)27/h3-10,15H,11-14H2,1-2H3/b10-7+
InChIKeyMWEGMJQPYUAXLE-JXMROGBWSA-N
MW397.43 g/mol
LogP2.97
Rot. Bonds6

About (E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 26556275) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID26556275
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C21H23N3O5/c1-28-17-8-9-20(29-2)16(15-17)7-10-21(25)23-13-11-22(12-14-23)18-5-3-4-6-19(18)24(26)27/h3-10,15H,11-14H2,1-2H3/b10-7+
InChIKeyMWEGMJQPYUAXLE-JXMROGBWSA-N
XLogP2.97
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-3-(2,5-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 2597877
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
(E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 8839833
(E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561012
(E)-3-(3,5-dibromo-2-methoxyphenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 6140770
(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 46798242
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1309271
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 46559839
(E)-3-(2-methoxy-5-methylphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 7601941
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 3943930
(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 34890492

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one (CID 26556275) is (E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one is COc1ccc(OC)c(/C=C/C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is MWEGMJQPYUAXLE-JXMROGBWSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-28-17-8-9-20(29-2)16(15-17)7-10-21(25)23-13-11-22(12-14-23)18-5-3-4-6-19(18)24(26)27/h3-10,15H,11-14H2,1-2H3/b10-7+.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 397.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 26556275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).