ethyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]amino]benzoate

C18H27N3O3 — CID 109017613

IUPACethyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NCCC(=O)N1CCN(CC)CC1
InChIInChI=1S/C18H27N3O3/c1-3-20-11-13-21(14-12-20)17(22)9-10-19-16-8-6-5-7-15(16)18(23)24-4-2/h5-8,19H,3-4,9-14H2,1-2H3
InChIKeyXAVVNTLQJLBTBS-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.83
Rot. Bonds7

About ethyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]amino]benzoate

ethyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]amino]benzoate (PubChem CID 109017613) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]amino]benzoate
PubChem CID109017613
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nameethyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NCCC(=O)N1CCN(CC)CC1
InChIInChI=1S/C18H27N3O3/c1-3-20-11-13-21(14-12-20)17(22)9-10-19-16-8-6-5-7-15(16)18(23)24-4-2/h5-8,19H,3-4,9-14H2,1-2H3
InChIKeyXAVVNTLQJLBTBS-UHFFFAOYSA-N
XLogP1.83
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108961005
ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995538
ethyl 2-(propylamino)benzoate
CID 15662762
ethyl 2-[[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]amino]benzoate
CID 109034988
3-(2,6-dimethylanilino)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 109017526
ethyl 4-[3-(2-bromoanilino)propanoyl]piperazine-1-carboxylate
CID 109029092
ethyl 2-[[6-(4-ethylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzoate
CID 109116763
methyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108944622
methyl 2-[[3-(2-ethoxycarbonylanilino)-3-oxopropyl]amino]benzoate
CID 109041371
ethyl 2-[[3-oxo-3-(2-phenylethylamino)propyl]amino]benzoate
CID 109024225
3-(2,6-dichloroanilino)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 109017608
ethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
CID 109029054

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]amino]benzoate (CID 109017613) is ethyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]amino]benzoate is CCOC(=O)c1ccccc1NCCC(=O)N1CCN(CC)CC1.
What is the InChIKey of ethyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]amino]benzoate?
The InChIKey is XAVVNTLQJLBTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-3-20-11-13-21(14-12-20)17(22)9-10-19-16-8-6-5-7-15(16)18(23)24-4-2/h5-8,19H,3-4,9-14H2,1-2H3.
What are the key properties of ethyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]amino]benzoate?
ethyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]amino]benzoate has a molecular weight of 333.43 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109017613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).