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

C22H25Cl2N3O2 — CID 11774865

IUPACN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C22H25Cl2N3O2/c1-29-20-10-3-2-7-17(20)22(28)25-11-4-5-12-26-13-15-27(16-14-26)19-9-6-8-18(23)21(19)24/h2-10H,11-16H2,1H3,(H,25,28)/b5-4+
InChIKeyBHCGEYUCUMFGQX-SNAWJCMRSA-N
MW434.37 g/mol
LogP4.11
Rot. Bonds7

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

N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-methoxybenzamide (PubChem CID 11774865) has the molecular formula C22H25Cl2N3O2 and a molecular weight of 434.37 g/mol. Its IUPAC name is N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-methoxybenzamide
PubChem CID11774865
Molecular FormulaC22H25Cl2N3O2
Molecular Weight434.37 g/mol
Exact Mass433.13
IUPAC NameN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C22H25Cl2N3O2/c1-29-20-10-3-2-7-17(20)22(28)25-11-4-5-12-26-13-15-27(16-14-26)19-9-6-8-18(23)21(19)24/h2-10H,11-16H2,1H3,(H,25,28)/b5-4+
InChIKeyBHCGEYUCUMFGQX-SNAWJCMRSA-N
XLogP4.11
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 54.11
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]-2-methoxybenzamide?
The IUPAC name of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-methoxybenzamide (CID 11774865) is N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-methoxybenzamide.
What is the SMILES notation for N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-methoxybenzamide?
The canonical SMILES for N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-methoxybenzamide is COc1ccccc1C(=O)NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-methoxybenzamide?
The InChIKey is BHCGEYUCUMFGQX-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H25Cl2N3O2/c1-29-20-10-3-2-7-17(20)22(28)25-11-4-5-12-26-13-15-27(16-14-26)19-9-6-8-18(23)21(19)24/h2-10H,11-16H2,1H3,(H,25,28)/b5-4+.
What are the key properties of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-methoxybenzamide?
N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-2-methoxybenzamide has a molecular weight of 434.37 g/mol, XLogP of 4.11, 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]-2-methoxybenzamide is sourced from PubChem (CID 11774865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).