N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-nitrobenzamide

C21H22Cl2N4O3 — CID 11408287

IUPACN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-nitrobenzamide
SMILESO=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H22Cl2N4O3/c22-17-7-5-9-19(20(17)23)26-14-12-25(13-15-26)11-4-3-10-24-21(28)16-6-1-2-8-18(16)27(29)30/h1-9H,10-15H2,(H,24,28)/b4-3+
InChIKeyTYHIPEJQVKIDKD-ONEGZZNKSA-N
MW449.34 g/mol
LogP4.01
Rot. Bonds7

About N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-nitrobenzamide

N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-nitrobenzamide (PubChem CID 11408287) has the molecular formula C21H22Cl2N4O3 and a molecular weight of 449.34 g/mol. Its IUPAC name is N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-nitrobenzamide
PubChem CID11408287
Molecular FormulaC21H22Cl2N4O3
Molecular Weight449.34 g/mol
Exact Mass448.11
IUPAC NameN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-nitrobenzamide
SMILESO=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H22Cl2N4O3/c22-17-7-5-9-19(20(17)23)26-14-12-25(13-15-26)11-4-3-10-24-21(28)16-6-1-2-8-18(16)27(29)30/h1-9H,10-15H2,(H,24,28)/b4-3+
InChIKeyTYHIPEJQVKIDKD-ONEGZZNKSA-N
XLogP4.01
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-nitrobenzamide?
The IUPAC name of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-nitrobenzamide (CID 11408287) is N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-nitrobenzamide.
What is the SMILES notation for N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-nitrobenzamide?
The canonical SMILES for N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-nitrobenzamide is O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-nitrobenzamide?
The InChIKey is TYHIPEJQVKIDKD-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H22Cl2N4O3/c22-17-7-5-9-19(20(17)23)26-14-12-25(13-15-26)11-4-3-10-24-21(28)16-6-1-2-8-18(16)27(29)30/h1-9H,10-15H2,(H,24,28)/b4-3+.
What are the key properties of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-nitrobenzamide?
N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-nitrobenzamide has a molecular weight of 449.34 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-nitrobenzamide is sourced from PubChem (CID 11408287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).