N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzamide

C21H25Cl2N3O — CID 11596603

IUPACN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1
InChIInChI=1S/C21H25Cl2N3O/c22-18-9-6-10-19(20(18)23)26-15-13-25(14-16-26)12-5-4-11-24-21(27)17-7-2-1-3-8-17/h1-3,6-10H,4-5,11-16H2,(H,24,27)
InChIKeyPBAAFRAEWKNMJX-UHFFFAOYSA-N
MW406.36 g/mol
LogP4.33
Rot. Bonds7

About N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzamide

N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzamide (PubChem CID 11596603) has the molecular formula C21H25Cl2N3O and a molecular weight of 406.36 g/mol. Its IUPAC name is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzamide
PubChem CID11596603
Molecular FormulaC21H25Cl2N3O
Molecular Weight406.36 g/mol
Exact Mass405.14
IUPAC NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1
InChIInChI=1S/C21H25Cl2N3O/c22-18-9-6-10-19(20(18)23)26-15-13-25(14-16-26)12-5-4-11-24-21(27)17-7-2-1-3-8-17/h1-3,6-10H,4-5,11-16H2,(H,24,27)
InChIKeyPBAAFRAEWKNMJX-UHFFFAOYSA-N
XLogP4.33
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzamide?
The IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzamide (CID 11596603) is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzamide.
What is the SMILES notation for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzamide?
The canonical SMILES for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzamide is O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1.
What is the InChIKey of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzamide?
The InChIKey is PBAAFRAEWKNMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O/c22-18-9-6-10-19(20(18)23)26-15-13-25(14-16-26)12-5-4-11-24-21(27)17-7-2-1-3-8-17/h1-3,6-10H,4-5,11-16H2,(H,24,27).
What are the key properties of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzamide?
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzamide has a molecular weight of 406.36 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzamide is sourced from PubChem (CID 11596603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).