4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide

C22H28ClN3O2 — CID 2741842

IUPAC4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H28ClN3O2/c1-28-21-7-3-2-6-20(21)26-16-14-25(15-17-26)13-5-4-12-24-22(27)18-8-10-19(23)11-9-18/h2-3,6-11H,4-5,12-17H2,1H3,(H,24,27)
InChIKeyPZWHEQIOEMDZEH-UHFFFAOYSA-N
MW401.94 g/mol
LogP3.68
Rot. Bonds8

About 4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide

4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide (PubChem CID 2741842) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
PubChem CID2741842
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H28ClN3O2/c1-28-21-7-3-2-6-20(21)26-16-14-25(15-17-26)13-5-4-12-24-22(27)18-8-10-19(23)11-9-18/h2-3,6-11H,4-5,12-17H2,1H3,(H,24,27)
InChIKeyPZWHEQIOEMDZEH-UHFFFAOYSA-N
XLogP3.68
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide (CID 2741842) is 4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide is COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide?
The InChIKey is PZWHEQIOEMDZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-28-21-7-3-2-6-20(21)26-16-14-25(15-17-26)13-5-4-12-24-22(27)18-8-10-19(23)11-9-18/h2-3,6-11H,4-5,12-17H2,1H3,(H,24,27).
What are the key properties of 4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide?
4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide has a molecular weight of 401.94 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide is sourced from PubChem (CID 2741842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).