3-ethyl-2-[(propan-2-ylamino)methyl]imidazole-4-carboxylic acid

C10H17N3O2 — CID 117188784

IUPAC3-ethyl-2-[(propan-2-ylamino)methyl]imidazole-4-carboxylic acid
SMILESCCn1c(C(=O)O)cnc1CNC(C)C
InChIInChI=1S/C10H17N3O2/c1-4-13-8(10(14)15)5-12-9(13)6-11-7(2)3/h5,7,11H,4,6H2,1-3H3,(H,14,15)
InChIKeyNDYFNQKMVGUHHP-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.10
Rot. Bonds5

About 3-ethyl-2-[(propan-2-ylamino)methyl]imidazole-4-carboxylic acid

3-ethyl-2-[(propan-2-ylamino)methyl]imidazole-4-carboxylic acid (PubChem CID 117188784) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-ethyl-2-[(propan-2-ylamino)methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-2-[(propan-2-ylamino)methyl]imidazole-4-carboxylic acid
PubChem CID117188784
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name3-ethyl-2-[(propan-2-ylamino)methyl]imidazole-4-carboxylic acid
SMILESCCn1c(C(=O)O)cnc1CNC(C)C
InChIInChI=1S/C10H17N3O2/c1-4-13-8(10(14)15)5-12-9(13)6-11-7(2)3/h5,7,11H,4,6H2,1-3H3,(H,14,15)
InChIKeyNDYFNQKMVGUHHP-UHFFFAOYSA-N
XLogP1.10
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(propan-2-ylamino)methyl]imidazole-4-carboxylic acid?
The IUPAC name of 3-ethyl-2-[(propan-2-ylamino)methyl]imidazole-4-carboxylic acid (CID 117188784) is 3-ethyl-2-[(propan-2-ylamino)methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-ethyl-2-[(propan-2-ylamino)methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-ethyl-2-[(propan-2-ylamino)methyl]imidazole-4-carboxylic acid is CCn1c(C(=O)O)cnc1CNC(C)C.
What is the InChIKey of 3-ethyl-2-[(propan-2-ylamino)methyl]imidazole-4-carboxylic acid?
The InChIKey is NDYFNQKMVGUHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-4-13-8(10(14)15)5-12-9(13)6-11-7(2)3/h5,7,11H,4,6H2,1-3H3,(H,14,15).
What are the key properties of 3-ethyl-2-[(propan-2-ylamino)methyl]imidazole-4-carboxylic acid?
3-ethyl-2-[(propan-2-ylamino)methyl]imidazole-4-carboxylic acid has a molecular weight of 211.26 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(propan-2-ylamino)methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 117188784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).