1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazole-4-carboxylic acid

C11H16N4O3 — CID 106717027

IUPAC1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazole-4-carboxylic acid
SMILESCN1CCN(C(=O)Cn2cnc(C(=O)O)c2)CC1
InChIInChI=1S/C11H16N4O3/c1-13-2-4-15(5-3-13)10(16)7-14-6-9(11(17)18)12-8-14/h6,8H,2-5,7H2,1H3,(H,17,18)
InChIKeyNSXVDWFJWXGQAZ-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.64
Rot. Bonds3

About 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazole-4-carboxylic acid

1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazole-4-carboxylic acid (PubChem CID 106717027) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazole-4-carboxylic acid
PubChem CID106717027
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazole-4-carboxylic acid
SMILESCN1CCN(C(=O)Cn2cnc(C(=O)O)c2)CC1
InChIInChI=1S/C11H16N4O3/c1-13-2-4-15(5-3-13)10(16)7-14-6-9(11(17)18)12-8-14/h6,8H,2-5,7H2,1H3,(H,17,18)
InChIKeyNSXVDWFJWXGQAZ-UHFFFAOYSA-N
XLogP-0.64
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylpiperazin-1-yl)-2-[4-[(propan-2-ylamino)methyl]imidazol-1-yl]ethanone
CID 106719508
1-ethylimidazole-4-carboxylic acid;hydrochloride
CID 122156639
1-(methylaminomethyl)imidazole-4-carboxylic acid
CID 174926083
1-[2-[(3S,4R)-3-(4-hydroxyphenyl)-4-methylpiperidin-1-yl]-2-oxoethyl]imidazole-4-carboxylic acid
CID 166304220
2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 60780092
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1,2-bis(4-methylpiperazin-1-yl)ethanone
CID 160964399
1-[2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]imidazole-4-carboxylic acid
CID 107495937
2-[3-(1-aminoethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 79101984
1-[2-(3-methylbutylamino)-2-oxoethyl]imidazole-4-carboxylic acid
CID 106717107
2-(3-aminopyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 54594517
1-(4-methylpiperazin-1-yl)-2-(4,5,6,7-tetrachlorobenzimidazol-1-yl)ethanone
CID 71483305

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazole-4-carboxylic acid (CID 106717027) is 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazole-4-carboxylic acid is CN1CCN(C(=O)Cn2cnc(C(=O)O)c2)CC1.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazole-4-carboxylic acid?
The InChIKey is NSXVDWFJWXGQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-13-2-4-15(5-3-13)10(16)7-14-6-9(11(17)18)12-8-14/h6,8H,2-5,7H2,1H3,(H,17,18).
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazole-4-carboxylic acid?
1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazole-4-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of -0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 106717027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).