[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

C21H26N4O4 — CID 7961455

IUPAC[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)OCC(=O)N2CCNC2=O)c(C)n1C1CCCCC1
InChIInChI=1S/C21H26N4O4/c1-14-10-16(15(2)25(14)18-6-4-3-5-7-18)11-17(12-22)20(27)29-13-19(26)24-9-8-23-21(24)28/h10-11,18H,3-9,13H2,1-2H3,(H,23,28)/b17-11+
InChIKeyDFCRYJBFDMEKSK-GZTJUZNOSA-N
MW398.46 g/mol
LogP2.61
Rot. Bonds5

About [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (PubChem CID 7961455) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
PubChem CID7961455
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)OCC(=O)N2CCNC2=O)c(C)n1C1CCCCC1
InChIInChI=1S/C21H26N4O4/c1-14-10-16(15(2)25(14)18-6-4-3-5-7-18)11-17(12-22)20(27)29-13-19(26)24-9-8-23-21(24)28/h10-11,18H,3-9,13H2,1-2H3,(H,23,28)/b17-11+
InChIKeyDFCRYJBFDMEKSK-GZTJUZNOSA-N
XLogP2.61
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7961499
[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7961470
[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712794
[2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712766
(2-anilino-2-oxoethyl) (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712795
ethyl N-[1-[(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate
CID 86882809
[2-(N-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712765
(Z)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-oxopiperazine-1-carbonyl)prop-2-enenitrile
CID 47023347
(Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 2512427
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712678
2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 2874463
(Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide
CID 1350409

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (CID 7961455) is [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is Cc1cc(/C=C(\C#N)C(=O)OCC(=O)N2CCNC2=O)c(C)n1C1CCCCC1.
What is the InChIKey of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The InChIKey is DFCRYJBFDMEKSK-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-14-10-16(15(2)25(14)18-6-4-3-5-7-18)11-17(12-22)20(27)29-13-19(26)24-9-8-23-21(24)28/h10-11,18H,3-9,13H2,1-2H3,(H,23,28)/b17-11+.
What are the key properties of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate has a molecular weight of 398.46 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 7961455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).