propyl 2-[1-[2-[3-(2-methylpropoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

C21H31N3O5 — CID 54819855

IUPACpropyl 2-[1-[2-[3-(2-methylpropoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1cccc(OCC(C)C)c1
InChIInChI=1S/C21H31N3O5/c1-4-10-28-20(26)12-18-21(27)22-8-9-24(18)13-19(25)23-16-6-5-7-17(11-16)29-14-15(2)3/h5-7,11,15,18H,4,8-10,12-14H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyBJYJLCQFCUZRGY-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.80
Rot. Bonds10

About propyl 2-[1-[2-[3-(2-methylpropoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

propyl 2-[1-[2-[3-(2-methylpropoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54819855) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is propyl 2-[1-[2-[3-(2-methylpropoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[1-[2-[3-(2-methylpropoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54819855
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Namepropyl 2-[1-[2-[3-(2-methylpropoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1cccc(OCC(C)C)c1
InChIInChI=1S/C21H31N3O5/c1-4-10-28-20(26)12-18-21(27)22-8-9-24(18)13-19(25)23-16-6-5-7-17(11-16)29-14-15(2)3/h5-7,11,15,18H,4,8-10,12-14H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyBJYJLCQFCUZRGY-UHFFFAOYSA-N
XLogP1.80
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 2-[1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819589
2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[3-(2-phenylethoxy)anilino]ethyl]piperazin-2-yl]acetate
CID 54822314
2-methylpropyl 2-[1-[2-(3-acetamidoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822571
2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperazin-2-yl]acetate
CID 54822312
propyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819756
2-methylpropyl 2-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822241
butyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822781
propyl 2-[1-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819883
2-methylpropyl 2-[1-[2-[3-(cyclohexylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822442
propyl 2-[1-[2-[3-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819699
2-methylpropyl 2-[1-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54824953
butyl 2-[1-[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54823094

Frequently Asked Questions

What is the IUPAC name of propyl 2-[1-[2-[3-(2-methylpropoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of propyl 2-[1-[2-[3-(2-methylpropoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (CID 54819855) is propyl 2-[1-[2-[3-(2-methylpropoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for propyl 2-[1-[2-[3-(2-methylpropoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for propyl 2-[1-[2-[3-(2-methylpropoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is CCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1cccc(OCC(C)C)c1.
What is the InChIKey of propyl 2-[1-[2-[3-(2-methylpropoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is BJYJLCQFCUZRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-4-10-28-20(26)12-18-21(27)22-8-9-24(18)13-19(25)23-16-6-5-7-17(11-16)29-14-15(2)3/h5-7,11,15,18H,4,8-10,12-14H2,1-3H3,(H,22,27)(H,23,25).
What are the key properties of propyl 2-[1-[2-[3-(2-methylpropoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
propyl 2-[1-[2-[3-(2-methylpropoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 405.50 g/mol, XLogP of 1.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[1-[2-[3-(2-methylpropoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54819855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).