methyl 2-[1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

C17H22BrN3O4 — CID 46820560

IUPACmethyl 2-[1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1CC(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C17H22BrN3O4/c1-11(12-3-5-13(18)6-4-12)20-15(22)10-21-8-7-19-17(24)14(21)9-16(23)25-2/h3-6,11,14H,7-10H2,1-2H3,(H,19,24)(H,20,22)
InChIKeyCEZMKQJTWIJCJX-UHFFFAOYSA-N
MW412.28 g/mol
LogP0.99
Rot. Bonds6

About methyl 2-[1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 46820560) has the molecular formula C17H22BrN3O4 and a molecular weight of 412.28 g/mol. Its IUPAC name is methyl 2-[1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
PubChem CID46820560
Molecular FormulaC17H22BrN3O4
Molecular Weight412.28 g/mol
Exact Mass411.08
IUPAC Namemethyl 2-[1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1CC(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C17H22BrN3O4/c1-11(12-3-5-13(18)6-4-12)20-15(22)10-21-8-7-19-17(24)14(21)9-16(23)25-2/h3-6,11,14H,7-10H2,1-2H3,(H,19,24)(H,20,22)
InChIKeyCEZMKQJTWIJCJX-UHFFFAOYSA-N
XLogP0.99
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2R)-3-oxo-1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperazin-2-yl]acetate
CID 98598564
methyl 2-[(2R)-3-oxo-1-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]piperazin-2-yl]acetate
CID 124823842
methyl 2-[1-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 46614504
methyl 2-[(2S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 11929737
methyl 2-[(2R)-1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8562422
methyl 2-[(2S)-1-[2-(benzylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
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methyl 2-[1-[2-(3-iodoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 46820582
methyl 2-[(2R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8561434
N-[1-(4-bromophenyl)ethyl]-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]acetamide
CID 102788189
methyl 2-[3-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-2-yl]acetate
CID 47010478
methyl 2-[(2R)-1-(4-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 25402199
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 methyl 2-[1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (CID 46820560) is methyl 2-[1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1CC(=O)NC(C)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-[1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is CEZMKQJTWIJCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O4/c1-11(12-3-5-13(18)6-4-12)20-15(22)10-21-8-7-19-17(24)14(21)9-16(23)25-2/h3-6,11,14H,7-10H2,1-2H3,(H,19,24)(H,20,22).
What are the key properties of methyl 2-[1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 412.28 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 46820560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).