ethyl 2-(diaminomethylideneamino)-2-(3-oxopiperazin-1-yl)acetate

C9H17N5O3 — CID 174510849

IUPACethyl 2-(diaminomethylideneamino)-2-(3-oxopiperazin-1-yl)acetate
SMILESCCOC(=O)C(N=C(N)N)N1CCNC(=O)C1
InChIInChI=1S/C9H17N5O3/c1-2-17-8(16)7(13-9(10)11)14-4-3-12-6(15)5-14/h7H,2-5H2,1H3,(H,12,15)(H4,10,11,13)
InChIKeyKCIYPMAPRZYENF-UHFFFAOYSA-N
MW243.27 g/mol
LogP-2.42
Rot. Bonds4

About ethyl 2-(diaminomethylideneamino)-2-(3-oxopiperazin-1-yl)acetate

ethyl 2-(diaminomethylideneamino)-2-(3-oxopiperazin-1-yl)acetate (PubChem CID 174510849) has the molecular formula C9H17N5O3 and a molecular weight of 243.27 g/mol. Its IUPAC name is ethyl 2-(diaminomethylideneamino)-2-(3-oxopiperazin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(diaminomethylideneamino)-2-(3-oxopiperazin-1-yl)acetate
PubChem CID174510849
Molecular FormulaC9H17N5O3
Molecular Weight243.27 g/mol
Exact Mass243.13
IUPAC Nameethyl 2-(diaminomethylideneamino)-2-(3-oxopiperazin-1-yl)acetate
SMILESCCOC(=O)C(N=C(N)N)N1CCNC(=O)C1
InChIInChI=1S/C9H17N5O3/c1-2-17-8(16)7(13-9(10)11)14-4-3-12-6(15)5-14/h7H,2-5H2,1H3,(H,12,15)(H4,10,11,13)
InChIKeyKCIYPMAPRZYENF-UHFFFAOYSA-N
XLogP-2.42
TPSA123.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 5-2.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxo-1,4-diazepane-1-carboxylate
CID 62897975
4-(4-oxopentan-2-yl)piperazin-2-one
CID 64698316
3-methoxy-2-(3-oxopiperazin-1-yl)propanehydrazide
CID 103229454
3-methyl-2-(3-oxopiperazin-1-yl)butanoic acid
CID 43097633
ethyl 2-oxo-2-(3-oxo-1,4-diazepan-1-yl)acetate
CID 65363959
2-(3-oxo-1,4-diazepan-1-yl)pentanoic acid
CID 83040888
4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazin-2-one
CID 134062732
4-[(2S)-2-aminobutanoyl]piperazin-2-one
CID 79025324
4-(2-aminohexanoyl)piperazin-2-one
CID 60853843
4-(2-methylpentanoyl)piperazin-2-one
CID 42930413
4-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-2-one
CID 134038447
2-methyl-2-(3-oxopiperazine-1-carbonyl)butanethioamide
CID 114291850

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(diaminomethylideneamino)-2-(3-oxopiperazin-1-yl)acetate?
The IUPAC name of ethyl 2-(diaminomethylideneamino)-2-(3-oxopiperazin-1-yl)acetate (CID 174510849) is ethyl 2-(diaminomethylideneamino)-2-(3-oxopiperazin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(diaminomethylideneamino)-2-(3-oxopiperazin-1-yl)acetate?
The canonical SMILES for ethyl 2-(diaminomethylideneamino)-2-(3-oxopiperazin-1-yl)acetate is CCOC(=O)C(N=C(N)N)N1CCNC(=O)C1.
What is the InChIKey of ethyl 2-(diaminomethylideneamino)-2-(3-oxopiperazin-1-yl)acetate?
The InChIKey is KCIYPMAPRZYENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O3/c1-2-17-8(16)7(13-9(10)11)14-4-3-12-6(15)5-14/h7H,2-5H2,1H3,(H,12,15)(H4,10,11,13).
What are the key properties of ethyl 2-(diaminomethylideneamino)-2-(3-oxopiperazin-1-yl)acetate?
ethyl 2-(diaminomethylideneamino)-2-(3-oxopiperazin-1-yl)acetate has a molecular weight of 243.27 g/mol, XLogP of -2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diaminomethylideneamino)-2-(3-oxopiperazin-1-yl)acetate is sourced from PubChem (CID 174510849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).