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

C26H26Cl2N4O2 — CID 75025801

IUPACN-[4-[4-(2,3-dichlorophenyl)-1-oxidopiperazin-1-ium-1-yl]but-2-enyl]-4-pyridin-2-ylbenzamide
SMILESO=C(NCC=CC[N+]1([O-])CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C26H26Cl2N4O2/c27-22-6-5-8-24(25(22)28)31-15-18-32(34,19-16-31)17-4-3-14-30-26(33)21-11-9-20(10-12-21)23-7-1-2-13-29-23/h1-13H,14-19H2,(H,30,33)
InChIKeyHGHZRWWRCHMWQC-UHFFFAOYSA-N
MW497.43 g/mol
LogP5.18
Rot. Bonds7

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

N-[4-[4-(2,3-dichlorophenyl)-1-oxidopiperazin-1-ium-1-yl]but-2-enyl]-4-pyridin-2-ylbenzamide (PubChem CID 75025801) has the molecular formula C26H26Cl2N4O2 and a molecular weight of 497.43 g/mol. Its IUPAC name is N-[4-[4-(2,3-dichlorophenyl)-1-oxidopiperazin-1-ium-1-yl]but-2-enyl]-4-pyridin-2-ylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(2,3-dichlorophenyl)-1-oxidopiperazin-1-ium-1-yl]but-2-enyl]-4-pyridin-2-ylbenzamide
PubChem CID75025801
Molecular FormulaC26H26Cl2N4O2
Molecular Weight497.43 g/mol
Exact Mass496.14
IUPAC NameN-[4-[4-(2,3-dichlorophenyl)-1-oxidopiperazin-1-ium-1-yl]but-2-enyl]-4-pyridin-2-ylbenzamide
SMILESO=C(NCC=CC[N+]1([O-])CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C26H26Cl2N4O2/c27-22-6-5-8-24(25(22)28)31-15-18-32(34,19-16-31)17-4-3-14-30-26(33)21-11-9-20(10-12-21)23-7-1-2-13-29-23/h1-13H,14-19H2,(H,30,33)
InChIKeyHGHZRWWRCHMWQC-UHFFFAOYSA-N
XLogP5.18
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.43
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,3-dichlorophenyl)-1-oxidopiperazin-1-ium-1-yl]but-2-enyl]-4-pyridin-2-ylbenzamide?
The IUPAC name of N-[4-[4-(2,3-dichlorophenyl)-1-oxidopiperazin-1-ium-1-yl]but-2-enyl]-4-pyridin-2-ylbenzamide (CID 75025801) is N-[4-[4-(2,3-dichlorophenyl)-1-oxidopiperazin-1-ium-1-yl]but-2-enyl]-4-pyridin-2-ylbenzamide.
What is the SMILES notation for N-[4-[4-(2,3-dichlorophenyl)-1-oxidopiperazin-1-ium-1-yl]but-2-enyl]-4-pyridin-2-ylbenzamide?
The canonical SMILES for N-[4-[4-(2,3-dichlorophenyl)-1-oxidopiperazin-1-ium-1-yl]but-2-enyl]-4-pyridin-2-ylbenzamide is O=C(NCC=CC[N+]1([O-])CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1.
What is the InChIKey of N-[4-[4-(2,3-dichlorophenyl)-1-oxidopiperazin-1-ium-1-yl]but-2-enyl]-4-pyridin-2-ylbenzamide?
The InChIKey is HGHZRWWRCHMWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O2/c27-22-6-5-8-24(25(22)28)31-15-18-32(34,19-16-31)17-4-3-14-30-26(33)21-11-9-20(10-12-21)23-7-1-2-13-29-23/h1-13H,14-19H2,(H,30,33).
What are the key properties of N-[4-[4-(2,3-dichlorophenyl)-1-oxidopiperazin-1-ium-1-yl]but-2-enyl]-4-pyridin-2-ylbenzamide?
N-[4-[4-(2,3-dichlorophenyl)-1-oxidopiperazin-1-ium-1-yl]but-2-enyl]-4-pyridin-2-ylbenzamide has a molecular weight of 497.43 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dichlorophenyl)-1-oxidopiperazin-1-ium-1-yl]but-2-enyl]-4-pyridin-2-ylbenzamide is sourced from PubChem (CID 75025801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).