butyl 2-[(1,4-dimethylpiperazin-2-yl)methylamino]acetate

C13H27N3O2 — CID 63896903

IUPACbutyl 2-[(1,4-dimethylpiperazin-2-yl)methylamino]acetate
SMILESCCCCOC(=O)CNCC1CN(C)CCN1C
InChIInChI=1S/C13H27N3O2/c1-4-5-8-18-13(17)10-14-9-12-11-15(2)6-7-16(12)3/h12,14H,4-11H2,1-3H3
InChIKeyRQKHOMUTAJSBGL-UHFFFAOYSA-N
MW257.38 g/mol
LogP0.17
Rot. Bonds7

About butyl 2-[(1,4-dimethylpiperazin-2-yl)methylamino]acetate

butyl 2-[(1,4-dimethylpiperazin-2-yl)methylamino]acetate (PubChem CID 63896903) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is butyl 2-[(1,4-dimethylpiperazin-2-yl)methylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[(1,4-dimethylpiperazin-2-yl)methylamino]acetate
PubChem CID63896903
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Namebutyl 2-[(1,4-dimethylpiperazin-2-yl)methylamino]acetate
SMILESCCCCOC(=O)CNCC1CN(C)CCN1C
InChIInChI=1S/C13H27N3O2/c1-4-5-8-18-13(17)10-14-9-12-11-15(2)6-7-16(12)3/h12,14H,4-11H2,1-3H3
InChIKeyRQKHOMUTAJSBGL-UHFFFAOYSA-N
XLogP0.17
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-2-[(1,4-dimethylpiperazin-2-yl)methylamino]acetamide
CID 63897450
ethyl 3-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpropanoate
CID 63896899
2-[(1,4-dimethylpiperazin-2-yl)methylamino]-N-pentan-3-ylacetamide
CID 63897251
N-[(1,4-dimethylpiperazin-2-yl)methyl]heptan-1-amine
CID 63899137
ethyl 2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]acetate
CID 63896961
N-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 63898158
ethyl 2-(1,4-dimethylpiperazin-2-yl)acetate;dihydrochloride
CID 90485290
N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 103409514
1-(3-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine
CID 111829390
[(2-butoxy-2-oxoethyl)amino]methylphosphonic acid
CID 13208151
1-(3-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111829389
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(methylamino)acetamide
CID 63898995

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(1,4-dimethylpiperazin-2-yl)methylamino]acetate?
The IUPAC name of butyl 2-[(1,4-dimethylpiperazin-2-yl)methylamino]acetate (CID 63896903) is butyl 2-[(1,4-dimethylpiperazin-2-yl)methylamino]acetate.
What is the SMILES notation for butyl 2-[(1,4-dimethylpiperazin-2-yl)methylamino]acetate?
The canonical SMILES for butyl 2-[(1,4-dimethylpiperazin-2-yl)methylamino]acetate is CCCCOC(=O)CNCC1CN(C)CCN1C.
What is the InChIKey of butyl 2-[(1,4-dimethylpiperazin-2-yl)methylamino]acetate?
The InChIKey is RQKHOMUTAJSBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-4-5-8-18-13(17)10-14-9-12-11-15(2)6-7-16(12)3/h12,14H,4-11H2,1-3H3.
What are the key properties of butyl 2-[(1,4-dimethylpiperazin-2-yl)methylamino]acetate?
butyl 2-[(1,4-dimethylpiperazin-2-yl)methylamino]acetate has a molecular weight of 257.38 g/mol, XLogP of 0.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(1,4-dimethylpiperazin-2-yl)methylamino]acetate is sourced from PubChem (CID 63896903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).