[2-(tert-butylamino)-2-oxoethyl] 3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate

C22H24ClN3O3 — CID 4876552

IUPAC[2-(tert-butylamino)-2-oxoethyl] 3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
SMILESCc1cc(C=C(C#N)C(=O)OCC(=O)NC(C)(C)C)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C22H24ClN3O3/c1-14-9-16(15(2)26(14)19-8-6-7-18(23)11-19)10-17(12-24)21(28)29-13-20(27)25-22(3,4)5/h6-11H,13H2,1-5H3,(H,25,27)
InChIKeyQCGYPMOQJWOCKD-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.11
Rot. Bonds5

About [2-(tert-butylamino)-2-oxoethyl] 3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate

[2-(tert-butylamino)-2-oxoethyl] 3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate (PubChem CID 4876552) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
PubChem CID4876552
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
SMILESCc1cc(C=C(C#N)C(=O)OCC(=O)NC(C)(C)C)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C22H24ClN3O3/c1-14-9-16(15(2)26(14)19-8-6-7-18(23)11-19)10-17(12-24)21(28)29-13-20(27)25-22(3,4)5/h6-11H,13H2,1-5H3,(H,25,27)
InChIKeyQCGYPMOQJWOCKD-UHFFFAOYSA-N
XLogP4.11
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-(tert-butylamino)-2-oxoethyl] 3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 50872524
ethyl 3-[3-[(Z)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 92947739
[2-(3-chloroanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7769578
[2-(4-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 40974067
[2-(ethylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 2486949
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 40974025
3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 3532533
(Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2371133
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 4009598
(Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170917863
[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
CID 4845651
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 4833048

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate (CID 4876552) is [2-(tert-butylamino)-2-oxoethyl] 3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate is Cc1cc(C=C(C#N)C(=O)OCC(=O)NC(C)(C)C)c(C)n1-c1cccc(Cl)c1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate?
The InChIKey is QCGYPMOQJWOCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-14-9-16(15(2)26(14)19-8-6-7-18(23)11-19)10-17(12-24)21(28)29-13-20(27)25-22(3,4)5/h6-11H,13H2,1-5H3,(H,25,27).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate?
[2-(tert-butylamino)-2-oxoethyl] 3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate has a molecular weight of 413.91 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 4876552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).