(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

C20H20ClN3O3 — CID 39713483

IUPAC(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C20H20ClN3O3/c21-18-3-1-2-17(14-18)15-22-10-12-23(13-11-22)20(25)9-6-16-4-7-19(8-5-16)24(26)27/h1-9,14H,10-13,15H2/b9-6+
InChIKeyKTZRSLNZYLNZJI-RMKNXTFCSA-N
MW385.85 g/mol
LogP3.61
Rot. Bonds5

About (E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 39713483) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is (E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID39713483
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C20H20ClN3O3/c21-18-3-1-2-17(14-18)15-22-10-12-23(13-11-22)20(25)9-6-16-4-7-19(8-5-16)24(26)27/h1-9,14H,10-13,15H2/b9-6+
InChIKeyKTZRSLNZYLNZJI-RMKNXTFCSA-N
XLogP3.61
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.61
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

1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371458
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 8642765
4-[(E)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55559804
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
3-(3-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 2932782
1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 898287
(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 164625134
(E)-3-(1-benzylpyrazol-4-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 9092822
3-(4-nitrophenyl)-1-[4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 3609478
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
(E)-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 48733311
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 39713483) is (E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of (E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is KTZRSLNZYLNZJI-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c21-18-3-1-2-17(14-18)15-22-10-12-23(13-11-22)20(25)9-6-16-4-7-19(8-5-16)24(26)27/h1-9,14H,10-13,15H2/b9-6+.
What are the key properties of (E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 385.85 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 39713483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).