ethyl (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanoate

C19H29N3O3 — CID 95099547

IUPACethyl (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanoate
SMILESCCOC(=O)[C@H](C)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C19H29N3O3/c1-5-25-19(24)16(4)22-11-9-21(10-12-22)13-17(23)20-18-14(2)7-6-8-15(18)3/h6-8,16H,5,9-13H2,1-4H3,(H,20,23)/t16-/m0/s1
InChIKeyHDZFHULPDZCEGJ-INIZCTEOSA-N
MW347.46 g/mol
LogP1.81
Rot. Bonds6

About ethyl (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanoate

ethyl (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanoate (PubChem CID 95099547) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is ethyl (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanoate
PubChem CID95099547
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Nameethyl (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanoate
SMILESCCOC(=O)[C@H](C)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C19H29N3O3/c1-5-25-19(24)16(4)22-11-9-21(10-12-22)13-17(23)20-18-14(2)7-6-8-15(18)3/h6-8,16H,5,9-13H2,1-4H3,(H,20,23)/t16-/m0/s1
InChIKeyHDZFHULPDZCEGJ-INIZCTEOSA-N
XLogP1.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanoate 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

N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]piperazin-1-yl]acetamide
CID 8744383
(2S)-N-benzhydryl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30955884
(2R)-N-cyclohexyl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 51627460
2-(4-butylpiperazin-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 11666629
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazin-1-yl]acetamide
CID 9435748
2-[4-(1-aminoethyl)piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide;hydrochloride
CID 119920937
N-(2,6-dimethylphenyl)-2-[4-[2-(dipropylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 8917545
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 78807578
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30735580
N-(2,6-dimethylphenyl)-2-[4-[(2R)-2-methylbutanoyl]piperazin-1-yl]acetamide
CID 30289764
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 9435760
2-[4-[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8917657

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanoate (CID 95099547) is ethyl (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanoate is CCOC(=O)[C@H](C)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1.
What is the InChIKey of ethyl (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanoate?
The InChIKey is HDZFHULPDZCEGJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-5-25-19(24)16(4)22-11-9-21(10-12-22)13-17(23)20-18-14(2)7-6-8-15(18)3/h6-8,16H,5,9-13H2,1-4H3,(H,20,23)/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanoate?
ethyl (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanoate has a molecular weight of 347.46 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 95099547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).