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

C26H26Cl2N4O — CID 11352111

IUPACN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyridin-4-ylbenzamide
SMILESO=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C26H26Cl2N4O/c27-23-4-3-5-24(25(23)28)32-18-16-31(17-19-32)15-2-1-12-30-26(33)22-8-6-20(7-9-22)21-10-13-29-14-11-21/h1-11,13-14H,12,15-19H2,(H,30,33)/b2-1+
InChIKeyJXBCWOBRVYSONW-OWOJBTEDSA-N
MW481.43 g/mol
LogP5.16
Rot. Bonds7

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

N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyridin-4-ylbenzamide (PubChem CID 11352111) has the molecular formula C26H26Cl2N4O and a molecular weight of 481.43 g/mol. Its IUPAC name is N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyridin-4-ylbenzamide.

Molecular Properties

Compound NameN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyridin-4-ylbenzamide
PubChem CID11352111
Molecular FormulaC26H26Cl2N4O
Molecular Weight481.43 g/mol
Exact Mass480.15
IUPAC NameN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyridin-4-ylbenzamide
SMILESO=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C26H26Cl2N4O/c27-23-4-3-5-24(25(23)28)32-18-16-31(17-19-32)15-2-1-12-30-26(33)22-8-6-20(7-9-22)21-10-13-29-14-11-21/h1-11,13-14H,12,15-19H2,(H,30,33)/b2-1+
InChIKeyJXBCWOBRVYSONW-OWOJBTEDSA-N
XLogP5.16
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.43
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-4-pyridin-4-ylbenzamide?
The IUPAC name of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyridin-4-ylbenzamide (CID 11352111) is N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyridin-4-ylbenzamide.
What is the SMILES notation for N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyridin-4-ylbenzamide?
The canonical SMILES for N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyridin-4-ylbenzamide is O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyridin-4-ylbenzamide?
The InChIKey is JXBCWOBRVYSONW-OWOJBTEDSA-N. The full InChI is InChI=1S/C26H26Cl2N4O/c27-23-4-3-5-24(25(23)28)32-18-16-31(17-19-32)15-2-1-12-30-26(33)22-8-6-20(7-9-22)21-10-13-29-14-11-21/h1-11,13-14H,12,15-19H2,(H,30,33)/b2-1+.
What are the key properties of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyridin-4-ylbenzamide?
N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyridin-4-ylbenzamide has a molecular weight of 481.43 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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]-4-pyridin-4-ylbenzamide is sourced from PubChem (CID 11352111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).