methyl 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanoate

C12H21N3O3 — CID 106720528

IUPACmethyl 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanoate
SMILESCOCCNCc1cn(CCCC(=O)OC)cn1
InChIInChI=1S/C12H21N3O3/c1-17-7-5-13-8-11-9-15(10-14-11)6-3-4-12(16)18-2/h9-10,13H,3-8H2,1-2H3
InChIKeyHLIAGJRQAHJPQK-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.57
Rot. Bonds9

About methyl 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanoate

methyl 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanoate (PubChem CID 106720528) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is methyl 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanoate
PubChem CID106720528
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Namemethyl 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanoate
SMILESCOCCNCc1cn(CCCC(=O)OC)cn1
InChIInChI=1S/C12H21N3O3/c1-17-7-5-13-8-11-9-15(10-14-11)6-3-4-12(16)18-2/h9-10,13H,3-8H2,1-2H3
InChIKeyHLIAGJRQAHJPQK-UHFFFAOYSA-N
XLogP0.57
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(3-ethylsulfonylpropyl)imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720370
methyl 3-[4-(ethylaminomethyl)imidazol-1-yl]propanoate
CID 106718603
4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanenitrile
CID 106720634
2-methoxy-N-[[1-(3-propoxypropyl)imidazol-4-yl]methyl]ethanamine
CID 114204437
N-[[1-(3-imidazol-1-ylpropyl)imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720542
2-methoxy-N-[[1-(3-phenoxypropyl)imidazol-4-yl]methyl]ethanamine
CID 106720444
N-[[1-(3-methoxypropyl)imidazol-4-yl]methyl]ethanamine
CID 106718702
N-(2-methoxyethyl)-2-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]acetamide
CID 106720510
2-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]-N-(3-methoxypropyl)acetamide
CID 106720364
2-methoxy-N-[[1-(3-methylbutyl)imidazol-4-yl]methyl]ethanamine
CID 106720362
N-[[1-[3-(2-methoxyethoxy)propyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719077
N-[[1-(2-methoxyethyl)imidazol-4-yl]methyl]propan-1-amine
CID 106719021

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanoate?
The IUPAC name of methyl 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanoate (CID 106720528) is methyl 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanoate?
The canonical SMILES for methyl 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanoate is COCCNCc1cn(CCCC(=O)OC)cn1.
What is the InChIKey of methyl 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanoate?
The InChIKey is HLIAGJRQAHJPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-17-7-5-13-8-11-9-15(10-14-11)6-3-4-12(16)18-2/h9-10,13H,3-8H2,1-2H3.
What are the key properties of methyl 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanoate?
methyl 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanoate has a molecular weight of 255.32 g/mol, XLogP of 0.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanoate is sourced from PubChem (CID 106720528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).