1-[(3-ethylimidazol-4-yl)methyl]azepane-2-carboxylic acid

C13H21N3O2 — CID 66132706

IUPAC1-[(3-ethylimidazol-4-yl)methyl]azepane-2-carboxylic acid
SMILESCCn1cncc1CN1CCCCCC1C(=O)O
InChIInChI=1S/C13H21N3O2/c1-2-15-10-14-8-11(15)9-16-7-5-3-4-6-12(16)13(17)18/h8,10,12H,2-7,9H2,1H3,(H,17,18)
InChIKeyHERQKCBDWDDERL-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.73
Rot. Bonds4

About 1-[(3-ethylimidazol-4-yl)methyl]azepane-2-carboxylic acid

1-[(3-ethylimidazol-4-yl)methyl]azepane-2-carboxylic acid (PubChem CID 66132706) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[(3-ethylimidazol-4-yl)methyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethylimidazol-4-yl)methyl]azepane-2-carboxylic acid
PubChem CID66132706
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[(3-ethylimidazol-4-yl)methyl]azepane-2-carboxylic acid
SMILESCCn1cncc1CN1CCCCCC1C(=O)O
InChIInChI=1S/C13H21N3O2/c1-2-15-10-14-8-11(15)9-16-7-5-3-4-6-12(16)13(17)18/h8,10,12H,2-7,9H2,1H3,(H,17,18)
InChIKeyHERQKCBDWDDERL-UHFFFAOYSA-N
XLogP1.73
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-cyclopropylimidazol-4-yl)methyl]azepane-2-carboxylic acid
CID 66141272
1-[1-[(3-ethylimidazol-4-yl)methyl]piperidin-2-yl]propan-2-one
CID 79537003
1-[(1-ethylimidazol-2-yl)methyl]azocane-2-carboxylic acid
CID 114239952
[1-[(3-ethylimidazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 66154354
1-[1-[(3-ethylimidazol-4-yl)methyl]piperidin-4-yl]ethanone
CID 66154910
2-[1-[(3-ethylimidazol-4-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-one
CID 79549276
1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid
CID 64562578
1-[(5-tert-butyl-3-pyridinyl)methyl]azepane-2-carboxylic acid
CID 167861858
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane-2-carboxylic acid
CID 64784233
ethyl 1-[(3-ethylimidazol-4-yl)methyl]piperidine-4-carboxylate
CID 66155315
1-[(3-propylimidazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471127
1-ethylpyrrolidine-2-carboxylic acid
CID 19371949

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethylimidazol-4-yl)methyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(3-ethylimidazol-4-yl)methyl]azepane-2-carboxylic acid (CID 66132706) is 1-[(3-ethylimidazol-4-yl)methyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(3-ethylimidazol-4-yl)methyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(3-ethylimidazol-4-yl)methyl]azepane-2-carboxylic acid is CCn1cncc1CN1CCCCCC1C(=O)O.
What is the InChIKey of 1-[(3-ethylimidazol-4-yl)methyl]azepane-2-carboxylic acid?
The InChIKey is HERQKCBDWDDERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-15-10-14-8-11(15)9-16-7-5-3-4-6-12(16)13(17)18/h8,10,12H,2-7,9H2,1H3,(H,17,18).
What are the key properties of 1-[(3-ethylimidazol-4-yl)methyl]azepane-2-carboxylic acid?
1-[(3-ethylimidazol-4-yl)methyl]azepane-2-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethylimidazol-4-yl)methyl]azepane-2-carboxylic acid is sourced from PubChem (CID 66132706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).