methyl 4-[[2-(2,5-dimethylpiperazin-1-yl)acetyl]amino]butanoate

C13H25N3O3 — CID 64980819

IUPACmethyl 4-[[2-(2,5-dimethylpiperazin-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1CC(C)NCC1C
InChIInChI=1S/C13H25N3O3/c1-10-8-16(11(2)7-15-10)9-12(17)14-6-4-5-13(18)19-3/h10-11,15H,4-9H2,1-3H3,(H,14,17)
InChIKeyWLWFWJKAIPZHIN-UHFFFAOYSA-N
MW271.36 g/mol
LogP-0.26
Rot. Bonds6

About methyl 4-[[2-(2,5-dimethylpiperazin-1-yl)acetyl]amino]butanoate

methyl 4-[[2-(2,5-dimethylpiperazin-1-yl)acetyl]amino]butanoate (PubChem CID 64980819) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl 4-[[2-(2,5-dimethylpiperazin-1-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2,5-dimethylpiperazin-1-yl)acetyl]amino]butanoate
PubChem CID64980819
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Namemethyl 4-[[2-(2,5-dimethylpiperazin-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1CC(C)NCC1C
InChIInChI=1S/C13H25N3O3/c1-10-8-16(11(2)7-15-10)9-12(17)14-6-4-5-13(18)19-3/h10-11,15H,4-9H2,1-3H3,(H,14,17)
InChIKeyWLWFWJKAIPZHIN-UHFFFAOYSA-N
XLogP-0.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetamidoethyl)-2-(2,5-dimethylpiperazin-1-yl)acetamide
CID 64980464
methyl 4-[[2-[(2S,5R)-2,5-dimethylmorpholin-4-yl]acetyl]amino]butanoate
CID 94062951
2-(2,5-dimethylpiperazin-1-yl)-N-propan-2-ylacetamide
CID 64980506
2-(2,5-dimethylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 64980594
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethylpiperazin-1-yl)acetamide
CID 64980569
2-(2,5-dimethylpiperazin-1-yl)-N-(5-methylhexan-2-yl)acetamide
CID 64980257
2-(2,5-dimethylpiperazin-1-yl)-N-(4-methylcyclohexyl)acetamide
CID 64980306
ethyl 4-[[2-[(3S)-3-methylpiperazin-1-yl]acetyl]amino]butanoate
CID 104976711
methyl 4-[[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]butanoate
CID 102682053
methyl 4-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 113281991
methyl 4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoate
CID 108808749
methyl 4-[[2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 94449392

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2,5-dimethylpiperazin-1-yl)acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-(2,5-dimethylpiperazin-1-yl)acetyl]amino]butanoate (CID 64980819) is methyl 4-[[2-(2,5-dimethylpiperazin-1-yl)acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-(2,5-dimethylpiperazin-1-yl)acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-(2,5-dimethylpiperazin-1-yl)acetyl]amino]butanoate is COC(=O)CCCNC(=O)CN1CC(C)NCC1C.
What is the InChIKey of methyl 4-[[2-(2,5-dimethylpiperazin-1-yl)acetyl]amino]butanoate?
The InChIKey is WLWFWJKAIPZHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-10-8-16(11(2)7-15-10)9-12(17)14-6-4-5-13(18)19-3/h10-11,15H,4-9H2,1-3H3,(H,14,17).
What are the key properties of methyl 4-[[2-(2,5-dimethylpiperazin-1-yl)acetyl]amino]butanoate?
methyl 4-[[2-(2,5-dimethylpiperazin-1-yl)acetyl]amino]butanoate has a molecular weight of 271.36 g/mol, XLogP of -0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2,5-dimethylpiperazin-1-yl)acetyl]amino]butanoate is sourced from PubChem (CID 64980819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).