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

C12H20N4O2 — CID 117187566

IUPAC1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]imidazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)nc1CN1CCN(C)CC1
InChIInChI=1S/C12H20N4O2/c1-3-16-8-10(12(17)18)13-11(16)9-15-6-4-14(2)5-7-15/h8H,3-7,9H2,1-2H3,(H,17,18)
InChIKeyYQXVXCPWLXGTHT-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.35
Rot. Bonds4

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

1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]imidazole-4-carboxylic acid (PubChem CID 117187566) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]imidazole-4-carboxylic acid
PubChem CID117187566
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]imidazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)nc1CN1CCN(C)CC1
InChIInChI=1S/C12H20N4O2/c1-3-16-8-10(12(17)18)13-11(16)9-15-6-4-14(2)5-7-15/h8H,3-7,9H2,1-2H3,(H,17,18)
InChIKeyYQXVXCPWLXGTHT-UHFFFAOYSA-N
XLogP0.35
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]imidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(dimethylamino)methyl]-1-ethylimidazole-4-carboxylic acid
CID 117187507
1-ethyl-2-(methylsulfonylmethyl)imidazole-4-carboxylic acid
CID 117187592
1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid
CID 138003594
2-[(4-chlorophenoxy)methyl]-1-ethylimidazole-4-carboxylic acid
CID 117187768
2-(piperazin-1-ylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid
CID 117187557
5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397847
2-(ethylaminomethyl)-1-methylimidazole-4-carboxylic acid
CID 117187445
3-ethyl-2-[(4-methylpiperazin-1-yl)methyl]imidazol-4-amine
CID 117188547
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
1-ethyl-2-(1H-pyrrol-2-yl)imidazole-4-carboxylic acid
CID 164650788
3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 23145848
5-[(4-methylpiperazin-1-yl)methyl]-1,1-dioxo-1,2-thiazole-4-carboxylic acid
CID 117217516

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]imidazole-4-carboxylic acid (CID 117187566) is 1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]imidazole-4-carboxylic acid is CCn1cc(C(=O)O)nc1CN1CCN(C)CC1.
What is the InChIKey of 1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]imidazole-4-carboxylic acid?
The InChIKey is YQXVXCPWLXGTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-3-16-8-10(12(17)18)13-11(16)9-15-6-4-14(2)5-7-15/h8H,3-7,9H2,1-2H3,(H,17,18).
What are the key properties of 1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]imidazole-4-carboxylic acid?
1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]imidazole-4-carboxylic acid has a molecular weight of 252.32 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 117187566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).