methyl 4-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]benzoate

C21H25N3O3 — CID 605044

IUPACmethyl 4-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3C)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-16-5-3-4-6-19(16)24-13-11-23(12-14-24)15-20(25)22-18-9-7-17(8-10-18)21(26)27-2/h3-10H,11-15H2,1-2H3,(H,22,25)
InChIKeyKUNZGSGPMKWPKT-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.54
Rot. Bonds5

About methyl 4-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]benzoate (PubChem CID 605044) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 4-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]benzoate
PubChem CID605044
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl 4-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3C)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-16-5-3-4-6-19(16)24-13-11-23(12-14-24)15-20(25)22-18-9-7-17(8-10-18)21(26)27-2/h3-10H,11-15H2,1-2H3,(H,22,25)
InChIKeyKUNZGSGPMKWPKT-UHFFFAOYSA-N
XLogP2.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]benzoate (CID 605044) is methyl 4-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3C)CC2)cc1.
What is the InChIKey of methyl 4-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]benzoate?
The InChIKey is KUNZGSGPMKWPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-16-5-3-4-6-19(16)24-13-11-23(12-14-24)15-20(25)22-18-9-7-17(8-10-18)21(26)27-2/h3-10H,11-15H2,1-2H3,(H,22,25).
What are the key properties of methyl 4-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]benzoate has a molecular weight of 367.45 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 605044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).