ethyl 3-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpropanoate

C13H27N3O2 — CID 63896899

IUPACethyl 3-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)CNCC1CN(C)CCN1C
InChIInChI=1S/C13H27N3O2/c1-5-18-13(17)11(2)8-14-9-12-10-15(3)6-7-16(12)4/h11-12,14H,5-10H2,1-4H3
InChIKeyCJLYXHNRHWQHSY-UHFFFAOYSA-N
MW257.38 g/mol
LogP0.02
Rot. Bonds6

About ethyl 3-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpropanoate

ethyl 3-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpropanoate (PubChem CID 63896899) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is ethyl 3-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpropanoate
PubChem CID63896899
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Nameethyl 3-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)CNCC1CN(C)CCN1C
InChIInChI=1S/C13H27N3O2/c1-5-18-13(17)11(2)8-14-9-12-10-15(3)6-7-16(12)4/h11-12,14H,5-10H2,1-4H3
InChIKeyCJLYXHNRHWQHSY-UHFFFAOYSA-N
XLogP0.02
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1,4-dimethylpiperazin-2-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 77029960
butyl 2-[(1,4-dimethylpiperazin-2-yl)methylamino]acetate
CID 63896903
ethyl 2-(1,4-dimethylpiperazin-2-yl)acetate;dihydrochloride
CID 90485290
ethyl 2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]acetate
CID 63896961
3-[(1,4-dimethylpiperazin-2-yl)methylamino]propane-1,2-diol
CID 77011342
1-[(1,4-dimethylpiperazin-2-yl)methylamino]-3-methoxypropan-2-ol
CID 63930922
N-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 63898158
2-[(1,4-dimethylpiperazin-2-yl)methylamino]-N-pentan-3-ylacetamide
CID 63897251
1-(1,4-dimethylpiperazin-2-yl)-3-methylpentan-2-one
CID 115414648
N-(cyclopropylmethyl)-2-[(1,4-dimethylpiperazin-2-yl)methylamino]acetamide
CID 63897450
2-[(1,4-dimethylpiperazin-2-yl)methylamino]-N-propylpropanamide
CID 63897621
2-(aminomethyl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]butanamide
CID 63898587

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpropanoate?
The IUPAC name of ethyl 3-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpropanoate (CID 63896899) is ethyl 3-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpropanoate is CCOC(=O)C(C)CNCC1CN(C)CCN1C.
What is the InChIKey of ethyl 3-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpropanoate?
The InChIKey is CJLYXHNRHWQHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-5-18-13(17)11(2)8-14-9-12-10-15(3)6-7-16(12)4/h11-12,14H,5-10H2,1-4H3.
What are the key properties of ethyl 3-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpropanoate?
ethyl 3-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpropanoate has a molecular weight of 257.38 g/mol, XLogP of 0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpropanoate is sourced from PubChem (CID 63896899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).