methyl 2-[(2R)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate

C19H28N3O4+ — CID 8561109

IUPACmethyl 2-[(2R)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
SMILESCCc1cccc(CC)c1NC(=O)C[NH+]1CCNC(=O)[C@H]1CC(=O)OC
InChIInChI=1S/C19H27N3O4/c1-4-13-7-6-8-14(5-2)18(13)21-16(23)12-22-10-9-20-19(25)15(22)11-17(24)26-3/h6-8,15H,4-5,9-12H2,1-3H3,(H,20,25)(H,21,23)/p+1/t15-/m1/s1
InChIKeyOHPFCSRCJJMFFU-OAHLLOKOSA-O
MW362.45 g/mol
LogP-0.30
Rot. Bonds7

About methyl 2-[(2R)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate

methyl 2-[(2R)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate (PubChem CID 8561109) has the molecular formula C19H28N3O4+ and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl 2-[(2R)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
PubChem CID8561109
Molecular FormulaC19H28N3O4+
Molecular Weight362.45 g/mol
Exact Mass362.21
IUPAC Namemethyl 2-[(2R)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
SMILESCCc1cccc(CC)c1NC(=O)C[NH+]1CCNC(=O)[C@H]1CC(=O)OC
InChIInChI=1S/C19H27N3O4/c1-4-13-7-6-8-14(5-2)18(13)21-16(23)12-22-10-9-20-19(25)15(22)11-17(24)26-3/h6-8,15H,4-5,9-12H2,1-3H3,(H,20,25)(H,21,23)/p+1/t15-/m1/s1
InChIKeyOHPFCSRCJJMFFU-OAHLLOKOSA-O
XLogP-0.30
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2R)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8560547
methyl 2-[(2R)-1-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8560867
methyl 2-[(2S)-3-oxo-1-[2-oxo-2-(2-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate
CID 8562050
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-[[(1R)-1-phenylethyl]amino]ethyl]piperazin-1-ium-2-yl]acetate
CID 11929713
methyl 2-[(2S)-1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8561546
methyl 2-[(2S)-1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8562102
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2,6-diethylphenyl)acetamide
CID 11940612
propyl 2-[1-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54820041
N-(2,6-diethylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6985943
N-(2,6-diethylphenyl)-2-thiomorpholin-3-ylacetamide
CID 66421005
N-(2,6-diethylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8690899

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The IUPAC name of methyl 2-[(2R)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate (CID 8561109) is methyl 2-[(2R)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate is CCc1cccc(CC)c1NC(=O)C[NH+]1CCNC(=O)[C@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(2R)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The InChIKey is OHPFCSRCJJMFFU-OAHLLOKOSA-O. The full InChI is InChI=1S/C19H27N3O4/c1-4-13-7-6-8-14(5-2)18(13)21-16(23)12-22-10-9-20-19(25)15(22)11-17(24)26-3/h6-8,15H,4-5,9-12H2,1-3H3,(H,20,25)(H,21,23)/p+1/t15-/m1/s1.
What are the key properties of methyl 2-[(2R)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
methyl 2-[(2R)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate has a molecular weight of 362.45 g/mol, XLogP of -0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate is sourced from PubChem (CID 8561109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).