ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate

C17H25N3O3 — CID 109017437

IUPACethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCN2CCN(C)CC2)cc1
InChIInChI=1S/C17H25N3O3/c1-3-23-17(22)14-4-6-15(7-5-14)18-16(21)8-9-20-12-10-19(2)11-13-20/h4-7H,3,8-13H2,1-2H3,(H,18,21)
InChIKeyHYIJZBYEWDIXCC-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.44
Rot. Bonds6

About ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate

ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate (PubChem CID 109017437) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate
PubChem CID109017437
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Nameethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCN2CCN(C)CC2)cc1
InChIInChI=1S/C17H25N3O3/c1-3-23-17(22)14-4-6-15(7-5-14)18-16(21)8-9-20-12-10-19(2)11-13-20/h4-7H,3,8-13H2,1-2H3,(H,18,21)
InChIKeyHYIJZBYEWDIXCC-UHFFFAOYSA-N
XLogP1.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate
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N-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide;dihydrochloride
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3-(4-methylpiperazin-1-yl)-N-phenylpropanamide
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N-[4-(2-aminoethyl)phenyl]-3-(4-methylpiperazin-1-yl)propanamide
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ethyl 4-(3-methylsulfonylpropanoylamino)benzoate
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ethyl 2-[4-[3-[4-(N'-hydroxycarbamimidoyl)anilino]-3-oxopropyl]piperazin-1-yl]acetate
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ethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate
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ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
ethyl 4-(3-methoxypropanoylamino)benzoate
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ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate
CID 17185017
ethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate (CID 109017437) is ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCN2CCN(C)CC2)cc1.
What is the InChIKey of ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate?
The InChIKey is HYIJZBYEWDIXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-3-23-17(22)14-4-6-15(7-5-14)18-16(21)8-9-20-12-10-19(2)11-13-20/h4-7H,3,8-13H2,1-2H3,(H,18,21).
What are the key properties of ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate?
ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate has a molecular weight of 319.41 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate is sourced from PubChem (CID 109017437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).