3-chloro-4-methoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide

C22H26ClN3O3 — CID 1091604

IUPAC3-chloro-4-methoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1Cl
InChIInChI=1S/C22H26ClN3O3/c1-15(2)22(28)26-12-10-25(11-13-26)19-7-5-4-6-18(19)24-21(27)16-8-9-20(29-3)17(23)14-16/h4-9,14-15H,10-13H2,1-3H3,(H,24,27)
InChIKeyMLXKWHRPHGFORS-UHFFFAOYSA-N
MW415.92 g/mol
LogP3.91
Rot. Bonds5

About 3-chloro-4-methoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide

3-chloro-4-methoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 1091604) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
PubChem CID1091604
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Name3-chloro-4-methoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1Cl
InChIInChI=1S/C22H26ClN3O3/c1-15(2)22(28)26-12-10-25(11-13-26)19-7-5-4-6-18(19)24-21(27)16-8-9-20(29-3)17(23)14-16/h4-9,14-15H,10-13H2,1-3H3,(H,24,27)
InChIKeyMLXKWHRPHGFORS-UHFFFAOYSA-N
XLogP3.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 3-chloro-4-methoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide (CID 1091604) is 3-chloro-4-methoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-4-methoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 3-chloro-4-methoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide is COc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is MLXKWHRPHGFORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-15(2)22(28)26-12-10-25(11-13-26)19-7-5-4-6-18(19)24-21(27)16-8-9-20(29-3)17(23)14-16/h4-9,14-15H,10-13H2,1-3H3,(H,24,27).
What are the key properties of 3-chloro-4-methoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide?
3-chloro-4-methoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 415.92 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 1091604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).