2-methylpropyl 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

C20H29N3O6 — CID 54822470

IUPAC2-methylpropyl 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCOc1ccc(OC)c(NC(=O)CN2CCNC(=O)C2CC(=O)OCC(C)C)c1
InChIInChI=1S/C20H29N3O6/c1-13(2)12-29-19(25)10-16-20(26)21-7-8-23(16)11-18(24)22-15-9-14(27-3)5-6-17(15)28-4/h5-6,9,13,16H,7-8,10-12H2,1-4H3,(H,21,26)(H,22,24)
InChIKeyNLUXDEZMISRKDH-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.03
Rot. Bonds9

About 2-methylpropyl 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

2-methylpropyl 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54822470) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-methylpropyl 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54822470
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Name2-methylpropyl 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCOc1ccc(OC)c(NC(=O)CN2CCNC(=O)C2CC(=O)OCC(C)C)c1
InChIInChI=1S/C20H29N3O6/c1-13(2)12-29-19(25)10-16-20(26)21-7-8-23(16)11-18(24)22-15-9-14(27-3)5-6-17(15)28-4/h5-6,9,13,16H,7-8,10-12H2,1-4H3,(H,21,26)(H,22,24)
InChIKeyNLUXDEZMISRKDH-UHFFFAOYSA-N
XLogP1.03
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-methylpropyl 2-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822241
methyl 2-[(2S)-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8561617
2-methylpropyl 2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822534
2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[3-(2-phenylethoxy)anilino]ethyl]piperazin-2-yl]acetate
CID 54822314
propyl 2-[1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819589
2-methylpropyl 2-[1-[2-[4-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54824922
methyl 2-[(2R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8561434
2-methylpropyl 2-[1-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54824953
methyl 2-[(2R)-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8561002
butyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822936
propyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819626
methyl 2-[(2S)-1-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8560905

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (CID 54822470) is 2-methylpropyl 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is COc1ccc(OC)c(NC(=O)CN2CCNC(=O)C2CC(=O)OCC(C)C)c1.
What is the InChIKey of 2-methylpropyl 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is NLUXDEZMISRKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6/c1-13(2)12-29-19(25)10-16-20(26)21-7-8-23(16)11-18(24)22-15-9-14(27-3)5-6-17(15)28-4/h5-6,9,13,16H,7-8,10-12H2,1-4H3,(H,21,26)(H,22,24).
What are the key properties of 2-methylpropyl 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
2-methylpropyl 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 407.47 g/mol, XLogP of 1.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54822470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).