2-[(dimethylamino)methyl]-1-ethylimidazole-4-carboxylic acid

C9H15N3O2 — CID 117187507

IUPAC2-[(dimethylamino)methyl]-1-ethylimidazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)nc1CN(C)C
InChIInChI=1S/C9H15N3O2/c1-4-12-5-7(9(13)14)10-8(12)6-11(2)3/h5H,4,6H2,1-3H3,(H,13,14)
InChIKeyJCXDMNPZODQKGO-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.66
Rot. Bonds4

About 2-[(dimethylamino)methyl]-1-ethylimidazole-4-carboxylic acid

2-[(dimethylamino)methyl]-1-ethylimidazole-4-carboxylic acid (PubChem CID 117187507) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-1-ethylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-1-ethylimidazole-4-carboxylic acid
PubChem CID117187507
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name2-[(dimethylamino)methyl]-1-ethylimidazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)nc1CN(C)C
InChIInChI=1S/C9H15N3O2/c1-4-12-5-7(9(13)14)10-8(12)6-11(2)3/h5H,4,6H2,1-3H3,(H,13,14)
InChIKeyJCXDMNPZODQKGO-UHFFFAOYSA-N
XLogP0.66
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-2-(methylsulfonylmethyl)imidazole-4-carboxylic acid
CID 117187592
1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]imidazole-4-carboxylic acid
CID 117187566
2-[(4-chlorophenoxy)methyl]-1-ethylimidazole-4-carboxylic acid
CID 117187768
1-ethyl-2-(1H-pyrrol-2-yl)imidazole-4-carboxylic acid
CID 164650788
2-(ethylaminomethyl)-1-methylimidazole-4-carboxylic acid
CID 117187445
2-(ethylsulfonylmethyl)-1-methylimidazole-4-carboxylic acid
CID 117187211
2-(ethylsulfanylmethyl)-1-methylimidazole-4-carboxylic acid
CID 117187447
5-[(dimethylamino)methyl]-1-ethylpyrazole-4-carboxylic acid
CID 117217880
1-ethyl-2-[2-(trifluoromethyl)phenoxy]imidazole-4-carboxylic acid
CID 117189786
2-(ethylsulfanylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid
CID 117187853
1-butyl-2-phenylimidazole-4-carboxylic acid
CID 142669495
1-ethylimidazole-4-carboxylic acid;hydrochloride
CID 122156639

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-1-ethylimidazole-4-carboxylic acid?
The IUPAC name of 2-[(dimethylamino)methyl]-1-ethylimidazole-4-carboxylic acid (CID 117187507) is 2-[(dimethylamino)methyl]-1-ethylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(dimethylamino)methyl]-1-ethylimidazole-4-carboxylic acid?
The canonical SMILES for 2-[(dimethylamino)methyl]-1-ethylimidazole-4-carboxylic acid is CCn1cc(C(=O)O)nc1CN(C)C.
What is the InChIKey of 2-[(dimethylamino)methyl]-1-ethylimidazole-4-carboxylic acid?
The InChIKey is JCXDMNPZODQKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-4-12-5-7(9(13)14)10-8(12)6-11(2)3/h5H,4,6H2,1-3H3,(H,13,14).
What are the key properties of 2-[(dimethylamino)methyl]-1-ethylimidazole-4-carboxylic acid?
2-[(dimethylamino)methyl]-1-ethylimidazole-4-carboxylic acid has a molecular weight of 197.24 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-1-ethylimidazole-4-carboxylic acid is sourced from PubChem (CID 117187507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).