methyl 2-[(2R)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate

C17H24N3O6+ — CID 8561806

IUPACmethyl 2-[(2R)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)NCC[NH+]1CC(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C17H23N3O6/c1-24-11-4-5-12(14(8-11)25-2)19-15(21)10-20-7-6-18-17(23)13(20)9-16(22)26-3/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,18,23)(H,19,21)/p+1/t13-/m1/s1
InChIKeyIBASMMRMWBCUEL-CYBMUJFWSA-O
MW366.39 g/mol
LogP-1.41
Rot. Bonds7

About methyl 2-[(2R)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate

methyl 2-[(2R)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate (PubChem CID 8561806) has the molecular formula C17H24N3O6+ and a molecular weight of 366.39 g/mol. Its IUPAC name is methyl 2-[(2R)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
PubChem CID8561806
Molecular FormulaC17H24N3O6+
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Namemethyl 2-[(2R)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)NCC[NH+]1CC(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C17H23N3O6/c1-24-11-4-5-12(14(8-11)25-2)19-15(21)10-20-7-6-18-17(23)13(20)9-16(22)26-3/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,18,23)(H,19,21)/p+1/t13-/m1/s1
InChIKeyIBASMMRMWBCUEL-CYBMUJFWSA-O
XLogP-1.41
TPSA107.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2R)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate 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

methyl 2-[(2R)-1-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8560867
methyl 2-[(2S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8560547
methyl 2-[(2S)-1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8561546
methyl 2-[(2R)-1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8562614
methyl 2-[(2S)-3-oxo-1-[2-oxo-2-(2-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate
CID 8562050
N-(2,4-dimethoxyphenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9259349
2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 2655327
methyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8560915
methyl 2-[(1R)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 9250960
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 9131173
methyl 2-[(1S)-2-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 9250941
3-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethoxyphenyl)propanamide
CID 2933269

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The IUPAC name of methyl 2-[(2R)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate (CID 8561806) is methyl 2-[(2R)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate is COC(=O)C[C@@H]1C(=O)NCC[NH+]1CC(=O)Nc1ccc(OC)cc1OC.
What is the InChIKey of methyl 2-[(2R)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The InChIKey is IBASMMRMWBCUEL-CYBMUJFWSA-O. The full InChI is InChI=1S/C17H23N3O6/c1-24-11-4-5-12(14(8-11)25-2)19-15(21)10-20-7-6-18-17(23)13(20)9-16(22)26-3/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,18,23)(H,19,21)/p+1/t13-/m1/s1.
What are the key properties of methyl 2-[(2R)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
methyl 2-[(2R)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate has a molecular weight of 366.39 g/mol, XLogP of -1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate is sourced from PubChem (CID 8561806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).