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

C20H22Cl2N4O — CID 11407062

IUPACN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]pyridine-2-carboxamide
SMILESO=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccn1
InChIInChI=1S/C20H22Cl2N4O/c21-16-6-5-8-18(19(16)22)26-14-12-25(13-15-26)11-4-3-10-24-20(27)17-7-1-2-9-23-17/h1-9H,10-15H2,(H,24,27)/b4-3+
InChIKeyIBYDPPHZGREUMK-ONEGZZNKSA-N
MW405.33 g/mol
LogP3.50
Rot. Bonds6

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

N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]pyridine-2-carboxamide (PubChem CID 11407062) has the molecular formula C20H22Cl2N4O and a molecular weight of 405.33 g/mol. Its IUPAC name is N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]pyridine-2-carboxamide
PubChem CID11407062
Molecular FormulaC20H22Cl2N4O
Molecular Weight405.33 g/mol
Exact Mass404.12
IUPAC NameN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]pyridine-2-carboxamide
SMILESO=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccn1
InChIInChI=1S/C20H22Cl2N4O/c21-16-6-5-8-18(19(16)22)26-14-12-25(13-15-26)11-4-3-10-24-20(27)17-7-1-2-9-23-17/h1-9H,10-15H2,(H,24,27)/b4-3+
InChIKeyIBYDPPHZGREUMK-ONEGZZNKSA-N
XLogP3.50
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 53.50
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]pyridine-2-carboxamide?
The IUPAC name of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]pyridine-2-carboxamide (CID 11407062) is N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]pyridine-2-carboxamide is O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccn1.
What is the InChIKey of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]pyridine-2-carboxamide?
The InChIKey is IBYDPPHZGREUMK-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H22Cl2N4O/c21-16-6-5-8-18(19(16)22)26-14-12-25(13-15-26)11-4-3-10-24-20(27)17-7-1-2-9-23-17/h1-9H,10-15H2,(H,24,27)/b4-3+.
What are the key properties of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]pyridine-2-carboxamide?
N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]pyridine-2-carboxamide has a molecular weight of 405.33 g/mol, XLogP of 3.50, 6 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]pyridine-2-carboxamide is sourced from PubChem (CID 11407062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).