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

C24H25Cl2N5O — CID 11442772

IUPACN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-(1H-imidazol-2-yl)benzamide
SMILESO=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C24H25Cl2N5O/c25-20-4-3-5-21(22(20)26)31-16-14-30(15-17-31)13-2-1-10-29-24(32)19-8-6-18(7-9-19)23-27-11-12-28-23/h1-9,11-12H,10,13-17H2,(H,27,28)(H,29,32)/b2-1+
InChIKeyDEHCRGUCEKMKFX-OWOJBTEDSA-N
MW470.40 g/mol
LogP4.49
Rot. Bonds7

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

N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-(1H-imidazol-2-yl)benzamide (PubChem CID 11442772) has the molecular formula C24H25Cl2N5O and a molecular weight of 470.40 g/mol. Its IUPAC name is N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-(1H-imidazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-(1H-imidazol-2-yl)benzamide
PubChem CID11442772
Molecular FormulaC24H25Cl2N5O
Molecular Weight470.40 g/mol
Exact Mass469.14
IUPAC NameN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-(1H-imidazol-2-yl)benzamide
SMILESO=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C24H25Cl2N5O/c25-20-4-3-5-21(22(20)26)31-16-14-30(15-17-31)13-2-1-10-29-24(32)19-8-6-18(7-9-19)23-27-11-12-28-23/h1-9,11-12H,10,13-17H2,(H,27,28)(H,29,32)/b2-1+
InChIKeyDEHCRGUCEKMKFX-OWOJBTEDSA-N
XLogP4.49
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 54.49
H-Bond Donors ≤ 52
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-(1H-imidazol-2-yl)benzamide?
The IUPAC name of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-(1H-imidazol-2-yl)benzamide (CID 11442772) is N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-(1H-imidazol-2-yl)benzamide.
What is the SMILES notation for N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-(1H-imidazol-2-yl)benzamide?
The canonical SMILES for N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-(1H-imidazol-2-yl)benzamide is O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ncc[nH]2)cc1.
What is the InChIKey of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-(1H-imidazol-2-yl)benzamide?
The InChIKey is DEHCRGUCEKMKFX-OWOJBTEDSA-N. The full InChI is InChI=1S/C24H25Cl2N5O/c25-20-4-3-5-21(22(20)26)31-16-14-30(15-17-31)13-2-1-10-29-24(32)19-8-6-18(7-9-19)23-27-11-12-28-23/h1-9,11-12H,10,13-17H2,(H,27,28)(H,29,32)/b2-1+.
What are the key properties of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-(1H-imidazol-2-yl)benzamide?
N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-(1H-imidazol-2-yl)benzamide has a molecular weight of 470.40 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 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-(1H-imidazol-2-yl)benzamide is sourced from PubChem (CID 11442772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).