ethyl 4-[[2-[(2S)-1-(ethylcarbamoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate

C18H24N4O5 — CID 7126577

IUPACethyl 4-[[2-[(2S)-1-(ethylcarbamoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate
SMILESCCNC(=O)N1CCNC(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C18H24N4O5/c1-3-19-18(26)22-10-9-20-16(24)14(22)11-15(23)21-13-7-5-12(6-8-13)17(25)27-4-2/h5-8,14H,3-4,9-11H2,1-2H3,(H,19,26)(H,20,24)(H,21,23)/t14-/m0/s1
InChIKeyPRXAMARFTYHWGD-AWEZNQCLSA-N
MW376.41 g/mol
LogP0.72
Rot. Bonds6

About ethyl 4-[[2-[(2S)-1-(ethylcarbamoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(2S)-1-(ethylcarbamoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate (PubChem CID 7126577) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is ethyl 4-[[2-[(2S)-1-(ethylcarbamoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(2S)-1-(ethylcarbamoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate
PubChem CID7126577
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Nameethyl 4-[[2-[(2S)-1-(ethylcarbamoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate
SMILESCCNC(=O)N1CCNC(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C18H24N4O5/c1-3-19-18(26)22-10-9-20-16(24)14(22)11-15(23)21-13-7-5-12(6-8-13)17(25)27-4-2/h5-8,14H,3-4,9-11H2,1-2H3,(H,19,26)(H,20,24)(H,21,23)/t14-/m0/s1
InChIKeyPRXAMARFTYHWGD-AWEZNQCLSA-N
XLogP0.72
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-[(2S)-1-(ethylcarbamoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate
CID 43832296
ethyl 4-[[2-[(2R)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetyl]amino]benzoate
CID 8561303
ethyl 4-[[2-(3-oxopiperazin-2-yl)acetyl]amino]benzoate
CID 2956537
2-[2-(4-ethoxyanilino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide
CID 2981650
ethyl 4-[[2-[1-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate
CID 43832315
ethyl 4-[2-[(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 29111786
4-[[2-[(2R)-1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetyl]amino]benzamide
CID 97182735
2-[1-(3,4-dimethylbenzoyl)-3-oxopiperazin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 2813215
2-[(2S)-1-(3,5-dimethoxybenzoyl)-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide
CID 41281853
2-[(2R)-1-(4-chlorobenzoyl)-3-oxopiperazin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 6975965
N-(4-acetamidophenyl)-2-[1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetamide
CID 71668630
N-(4-acetamidophenyl)-2-[(2R)-1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetamide
CID 97033698

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2S)-1-(ethylcarbamoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(2S)-1-(ethylcarbamoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate (CID 7126577) is ethyl 4-[[2-[(2S)-1-(ethylcarbamoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(2S)-1-(ethylcarbamoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(2S)-1-(ethylcarbamoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate is CCNC(=O)N1CCNC(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[[2-[(2S)-1-(ethylcarbamoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate?
The InChIKey is PRXAMARFTYHWGD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-3-19-18(26)22-10-9-20-16(24)14(22)11-15(23)21-13-7-5-12(6-8-13)17(25)27-4-2/h5-8,14H,3-4,9-11H2,1-2H3,(H,19,26)(H,20,24)(H,21,23)/t14-/m0/s1.
What are the key properties of ethyl 4-[[2-[(2S)-1-(ethylcarbamoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(2S)-1-(ethylcarbamoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate has a molecular weight of 376.41 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(2S)-1-(ethylcarbamoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 7126577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).