methyl 4-[3-(4-phenylpiperazin-1-yl)propanoylamino]benzoate

C21H25N3O3 — CID 632654

IUPACmethyl 4-[3-(4-phenylpiperazin-1-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-27-21(26)17-7-9-18(10-8-17)22-20(25)11-12-23-13-15-24(16-14-23)19-5-3-2-4-6-19/h2-10H,11-16H2,1H3,(H,22,25)
InChIKeyNZSVTFGDGVTNKF-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.62
Rot. Bonds6

About methyl 4-[3-(4-phenylpiperazin-1-yl)propanoylamino]benzoate

methyl 4-[3-(4-phenylpiperazin-1-yl)propanoylamino]benzoate (PubChem CID 632654) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 4-[3-(4-phenylpiperazin-1-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-phenylpiperazin-1-yl)propanoylamino]benzoate
PubChem CID632654
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl 4-[3-(4-phenylpiperazin-1-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-27-21(26)17-7-9-18(10-8-17)22-20(25)11-12-23-13-15-24(16-14-23)19-5-3-2-4-6-19/h2-10H,11-16H2,1H3,(H,22,25)
InChIKeyNZSVTFGDGVTNKF-UHFFFAOYSA-N
XLogP2.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-phenylpiperazin-1-yl)propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-(4-phenylpiperazin-1-yl)propanoylamino]benzoate (CID 632654) is methyl 4-[3-(4-phenylpiperazin-1-yl)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-(4-phenylpiperazin-1-yl)propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-(4-phenylpiperazin-1-yl)propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[3-(4-phenylpiperazin-1-yl)propanoylamino]benzoate?
The InChIKey is NZSVTFGDGVTNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-27-21(26)17-7-9-18(10-8-17)22-20(25)11-12-23-13-15-24(16-14-23)19-5-3-2-4-6-19/h2-10H,11-16H2,1H3,(H,22,25).
What are the key properties of methyl 4-[3-(4-phenylpiperazin-1-yl)propanoylamino]benzoate?
methyl 4-[3-(4-phenylpiperazin-1-yl)propanoylamino]benzoate has a molecular weight of 367.45 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-phenylpiperazin-1-yl)propanoylamino]benzoate is sourced from PubChem (CID 632654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).