N-(2,3-dimethylphenyl)-2-[4-[2-oxo-2-(N-prop-2-enylanilino)ethyl]piperazin-1-yl]acetamide

C25H32N4O2 — CID 8694626

IUPACN-(2,3-dimethylphenyl)-2-[4-[2-oxo-2-(N-prop-2-enylanilino)ethyl]piperazin-1-yl]acetamide
SMILESC=CCN(C(=O)CN1CCN(CC(=O)Nc2cccc(C)c2C)CC1)c1ccccc1
InChIInChI=1S/C25H32N4O2/c1-4-13-29(22-10-6-5-7-11-22)25(31)19-28-16-14-27(15-17-28)18-24(30)26-23-12-8-9-20(2)21(23)3/h4-12H,1,13-19H2,2-3H3,(H,26,30)
InChIKeyBHZUUVCWPIKXRP-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.08
Rot. Bonds8

About N-(2,3-dimethylphenyl)-2-[4-[2-oxo-2-(N-prop-2-enylanilino)ethyl]piperazin-1-yl]acetamide

N-(2,3-dimethylphenyl)-2-[4-[2-oxo-2-(N-prop-2-enylanilino)ethyl]piperazin-1-yl]acetamide (PubChem CID 8694626) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[4-[2-oxo-2-(N-prop-2-enylanilino)ethyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[4-[2-oxo-2-(N-prop-2-enylanilino)ethyl]piperazin-1-yl]acetamide
PubChem CID8694626
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC NameN-(2,3-dimethylphenyl)-2-[4-[2-oxo-2-(N-prop-2-enylanilino)ethyl]piperazin-1-yl]acetamide
SMILESC=CCN(C(=O)CN1CCN(CC(=O)Nc2cccc(C)c2C)CC1)c1ccccc1
InChIInChI=1S/C25H32N4O2/c1-4-13-29(22-10-6-5-7-11-22)25(31)19-28-16-14-27(15-17-28)18-24(30)26-23-12-8-9-20(2)21(23)3/h4-12H,1,13-19H2,2-3H3,(H,26,30)
InChIKeyBHZUUVCWPIKXRP-UHFFFAOYSA-N
XLogP3.08
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-2-[4-[2-oxo-2-(N-prop-2-enylanilino)ethyl]piperazin-1-yl]acetamide
CID 8800095
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-phenyl-N-prop-2-enylacetamide
CID 55409638
2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 8902404
N-(2,3-dimethylphenyl)-2-morpholin-4-ylacetamide
CID 755358
N-(2,3-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)acetamide
CID 27859826
N-(2,3-dimethylphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 17407836
N-(2,3-dimethylphenyl)-2-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9435359
2-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-(2,3-dimethylphenyl)acetamide
CID 172904902
4-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
CID 37191936
N-(2,3-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 78795520
N-(2,3-dimethylphenyl)-2-[4-[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8694764
ethyl 4-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8931960

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[2-oxo-2-(N-prop-2-enylanilino)ethyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[2-oxo-2-(N-prop-2-enylanilino)ethyl]piperazin-1-yl]acetamide (CID 8694626) is N-(2,3-dimethylphenyl)-2-[4-[2-oxo-2-(N-prop-2-enylanilino)ethyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[4-[2-oxo-2-(N-prop-2-enylanilino)ethyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-[2-oxo-2-(N-prop-2-enylanilino)ethyl]piperazin-1-yl]acetamide is C=CCN(C(=O)CN1CCN(CC(=O)Nc2cccc(C)c2C)CC1)c1ccccc1.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[4-[2-oxo-2-(N-prop-2-enylanilino)ethyl]piperazin-1-yl]acetamide?
The InChIKey is BHZUUVCWPIKXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-4-13-29(22-10-6-5-7-11-22)25(31)19-28-16-14-27(15-17-28)18-24(30)26-23-12-8-9-20(2)21(23)3/h4-12H,1,13-19H2,2-3H3,(H,26,30).
What are the key properties of N-(2,3-dimethylphenyl)-2-[4-[2-oxo-2-(N-prop-2-enylanilino)ethyl]piperazin-1-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[4-[2-oxo-2-(N-prop-2-enylanilino)ethyl]piperazin-1-yl]acetamide has a molecular weight of 420.56 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[4-[2-oxo-2-(N-prop-2-enylanilino)ethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 8694626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).