ethyl (E)-2-cyano-3-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]prop-2-enoate

C22H35N3O5 — CID 17155004

IUPACethyl (E)-2-cyano-3-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]prop-2-enoate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1/C=C(\C#N)C(=O)OCC
InChIInChI=1S/C22H35N3O5/c1-3-5-6-7-8-9-10-11-14-30-20(26)15-19-21(27)24-12-13-25(19)17-18(16-23)22(28)29-4-2/h17,19H,3-15H2,1-2H3,(H,24,27)/b18-17+
InChIKeyOOTYRCVJXHOZGG-ISLYRVAYSA-N
MW421.54 g/mol
LogP2.83
Rot. Bonds14

About ethyl (E)-2-cyano-3-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]prop-2-enoate

ethyl (E)-2-cyano-3-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]prop-2-enoate (PubChem CID 17155004) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]prop-2-enoate
PubChem CID17155004
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC Nameethyl (E)-2-cyano-3-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]prop-2-enoate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1/C=C(\C#N)C(=O)OCC
InChIInChI=1S/C22H35N3O5/c1-3-5-6-7-8-9-10-11-14-30-20(26)15-19-21(27)24-12-13-25(19)17-18(16-23)22(28)29-4-2/h17,19H,3-15H2,1-2H3,(H,24,27)/b18-17+
InChIKeyOOTYRCVJXHOZGG-ISLYRVAYSA-N
XLogP2.83
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-[2-[2-(3-methylbutoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]prop-2-enoate
CID 17155000
ethyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate
CID 17154983
methyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate
CID 17138340
ethyl (E)-4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobut-2-enoate
CID 17093833
pentyl 2-(1-heptanoyl-3-oxopiperazin-2-yl)acetate
CID 54789180
4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid
CID 17093824
dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 46736621
pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083224
butyl 2-[1-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-oxopiperazin-2-yl]acetate
CID 17138469
decyl 2-[1-(cyclohexanecarbonyl)-3-oxopiperazin-2-yl]acetate
CID 17093877
pentyl 2-[1-[2-(2-methylphenyl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 43877398
ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
CID 17086522

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]prop-2-enoate (CID 17155004) is ethyl (E)-2-cyano-3-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]prop-2-enoate is CCCCCCCCCCOC(=O)CC1C(=O)NCCN1/C=C(\C#N)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-cyano-3-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]prop-2-enoate?
The InChIKey is OOTYRCVJXHOZGG-ISLYRVAYSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-3-5-6-7-8-9-10-11-14-30-20(26)15-19-21(27)24-12-13-25(19)17-18(16-23)22(28)29-4-2/h17,19H,3-15H2,1-2H3,(H,24,27)/b18-17+.
What are the key properties of ethyl (E)-2-cyano-3-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]prop-2-enoate?
ethyl (E)-2-cyano-3-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]prop-2-enoate has a molecular weight of 421.54 g/mol, XLogP of 2.83, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]prop-2-enoate is sourced from PubChem (CID 17155004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).