1-[(1-ethylimidazol-2-yl)methyl]azocane-2-carboxylic acid

C14H23N3O2 — CID 114239952

IUPAC1-[(1-ethylimidazol-2-yl)methyl]azocane-2-carboxylic acid
SMILESCCn1ccnc1CN1CCCCCCC1C(=O)O
InChIInChI=1S/C14H23N3O2/c1-2-16-10-8-15-13(16)11-17-9-6-4-3-5-7-12(17)14(18)19/h8,10,12H,2-7,9,11H2,1H3,(H,18,19)
InChIKeyWKQOGLXLTLEYAT-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.12
Rot. Bonds4

About 1-[(1-ethylimidazol-2-yl)methyl]azocane-2-carboxylic acid

1-[(1-ethylimidazol-2-yl)methyl]azocane-2-carboxylic acid (PubChem CID 114239952) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-[(1-ethylimidazol-2-yl)methyl]azocane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(1-ethylimidazol-2-yl)methyl]azocane-2-carboxylic acid
PubChem CID114239952
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name1-[(1-ethylimidazol-2-yl)methyl]azocane-2-carboxylic acid
SMILESCCn1ccnc1CN1CCCCCCC1C(=O)O
InChIInChI=1S/C14H23N3O2/c1-2-16-10-8-15-13(16)11-17-9-6-4-3-5-7-12(17)14(18)19/h8,10,12H,2-7,9,11H2,1H3,(H,18,19)
InChIKeyWKQOGLXLTLEYAT-UHFFFAOYSA-N
XLogP2.12
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[(1-ethylimidazol-2-yl)methyl]piperidine-2-carboxylate
CID 78990366
1-[(1-ethylimidazol-2-yl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744805
1-[(3-ethylimidazol-4-yl)methyl]azepane-2-carboxylic acid
CID 66132706
(4aS,8aR)-1-[(1-ethylimidazol-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 100901496
1-[(1-ethylimidazol-2-yl)methyl]-N-(6-phenoxy-3-pyridinyl)piperidine-2-carboxamide
CID 56704411
1-[(2R)-2-[(2S)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95758515
(2R)-1-[(3-chloropyrazin-2-yl)methyl]piperidine-2-carboxylic acid
CID 97169176
1-[(3-methoxypyrazin-2-yl)methyl]piperidine-2-carboxylic acid
CID 71648421
1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid
CID 64562578
(2R)-1-[(1-ethylimidazol-2-yl)methyl]-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
CID 25274155
1-cyclobutyl-2-(1-ethylimidazol-2-yl)ethanone
CID 79744561
1-(pyridin-2-ylmethyl)piperidine-2-carboxylic acid
CID 3310789

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylimidazol-2-yl)methyl]azocane-2-carboxylic acid?
The IUPAC name of 1-[(1-ethylimidazol-2-yl)methyl]azocane-2-carboxylic acid (CID 114239952) is 1-[(1-ethylimidazol-2-yl)methyl]azocane-2-carboxylic acid.
What is the SMILES notation for 1-[(1-ethylimidazol-2-yl)methyl]azocane-2-carboxylic acid?
The canonical SMILES for 1-[(1-ethylimidazol-2-yl)methyl]azocane-2-carboxylic acid is CCn1ccnc1CN1CCCCCCC1C(=O)O.
What is the InChIKey of 1-[(1-ethylimidazol-2-yl)methyl]azocane-2-carboxylic acid?
The InChIKey is WKQOGLXLTLEYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-2-16-10-8-15-13(16)11-17-9-6-4-3-5-7-12(17)14(18)19/h8,10,12H,2-7,9,11H2,1H3,(H,18,19).
What are the key properties of 1-[(1-ethylimidazol-2-yl)methyl]azocane-2-carboxylic acid?
1-[(1-ethylimidazol-2-yl)methyl]azocane-2-carboxylic acid has a molecular weight of 265.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylimidazol-2-yl)methyl]azocane-2-carboxylic acid is sourced from PubChem (CID 114239952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).