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

C21H23Cl2N3O — CID 10001256

IUPACN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]benzamide
SMILESO=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1
InChIInChI=1S/C21H23Cl2N3O/c22-18-9-6-10-19(20(18)23)26-15-13-25(14-16-26)12-5-4-11-24-21(27)17-7-2-1-3-8-17/h1-10H,11-16H2,(H,24,27)/b5-4+
InChIKeyDHOCETPWLQILEE-SNAWJCMRSA-N
MW404.34 g/mol
LogP4.10
Rot. Bonds6

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

N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]benzamide (PubChem CID 10001256) has the molecular formula C21H23Cl2N3O and a molecular weight of 404.34 g/mol. Its IUPAC name is N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]benzamide.

Molecular Properties

Compound NameN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]benzamide
PubChem CID10001256
Molecular FormulaC21H23Cl2N3O
Molecular Weight404.34 g/mol
Exact Mass403.12
IUPAC NameN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]benzamide
SMILESO=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1
InChIInChI=1S/C21H23Cl2N3O/c22-18-9-6-10-19(20(18)23)26-15-13-25(14-16-26)12-5-4-11-24-21(27)17-7-2-1-3-8-17/h1-10H,11-16H2,(H,24,27)/b5-4+
InChIKeyDHOCETPWLQILEE-SNAWJCMRSA-N
XLogP4.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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]benzamide?
The IUPAC name of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]benzamide (CID 10001256) is N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]benzamide.
What is the SMILES notation for N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]benzamide?
The canonical SMILES for N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]benzamide is O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1.
What is the InChIKey of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]benzamide?
The InChIKey is DHOCETPWLQILEE-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H23Cl2N3O/c22-18-9-6-10-19(20(18)23)26-15-13-25(14-16-26)12-5-4-11-24-21(27)17-7-2-1-3-8-17/h1-10H,11-16H2,(H,24,27)/b5-4+.
What are the key properties of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]benzamide?
N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]benzamide has a molecular weight of 404.34 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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]benzamide is sourced from PubChem (CID 10001256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).