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

C20H20ClN3O3 — CID 23653024

IUPAC(E)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H20ClN3O3/c21-17-7-5-16(6-8-17)15-23-13-11-22(12-14-23)10-9-20(25)18-3-1-2-4-19(18)24(26)27/h1-10H,11-15H2/b10-9+
InChIKeyCIBJQOZUZITXNT-MDZDMXLPSA-N
MW385.85 g/mol
LogP3.76
Rot. Bonds6

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

(E)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 23653024) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is (E)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-nitrophenyl)prop-2-en-1-one
PubChem CID23653024
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name(E)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H20ClN3O3/c21-17-7-5-16(6-8-17)15-23-13-11-22(12-14-23)10-9-20(25)18-3-1-2-4-19(18)24(26)27/h1-10H,11-15H2/b10-9+
InChIKeyCIBJQOZUZITXNT-MDZDMXLPSA-N
XLogP3.76
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-nitrophenyl)prop-2-en-1-one (CID 23653024) is (E)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-nitrophenyl)prop-2-en-1-one is O=C(/C=C/N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is CIBJQOZUZITXNT-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c21-17-7-5-16(6-8-17)15-23-13-11-22(12-14-23)10-9-20(25)18-3-1-2-4-19(18)24(26)27/h1-10H,11-15H2/b10-9+.
What are the key properties of (E)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-nitrophenyl)prop-2-en-1-one?
(E)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 385.85 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 23653024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).