1-ethyl-4-[(1-methylimidazol-2-yl)methyl]azepan-4-ol

C13H23N3O — CID 79743883

IUPAC1-ethyl-4-[(1-methylimidazol-2-yl)methyl]azepan-4-ol
SMILESCCN1CCCC(O)(Cc2nccn2C)CC1
InChIInChI=1S/C13H23N3O/c1-3-16-8-4-5-13(17,6-9-16)11-12-14-7-10-15(12)2/h7,10,17H,3-6,8-9,11H2,1-2H3
InChIKeyDZDUNPPGDYKNKV-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.20
Rot. Bonds3

About 1-ethyl-4-[(1-methylimidazol-2-yl)methyl]azepan-4-ol

1-ethyl-4-[(1-methylimidazol-2-yl)methyl]azepan-4-ol (PubChem CID 79743883) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-ethyl-4-[(1-methylimidazol-2-yl)methyl]azepan-4-ol.

Molecular Properties

Compound Name1-ethyl-4-[(1-methylimidazol-2-yl)methyl]azepan-4-ol
PubChem CID79743883
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-ethyl-4-[(1-methylimidazol-2-yl)methyl]azepan-4-ol
SMILESCCN1CCCC(O)(Cc2nccn2C)CC1
InChIInChI=1S/C13H23N3O/c1-3-16-8-4-5-13(17,6-9-16)11-12-14-7-10-15(12)2/h7,10,17H,3-6,8-9,11H2,1-2H3
InChIKeyDZDUNPPGDYKNKV-UHFFFAOYSA-N
XLogP1.20
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(1-methylimidazol-2-yl)methyl]azepan-4-ol?
The IUPAC name of 1-ethyl-4-[(1-methylimidazol-2-yl)methyl]azepan-4-ol (CID 79743883) is 1-ethyl-4-[(1-methylimidazol-2-yl)methyl]azepan-4-ol.
What is the SMILES notation for 1-ethyl-4-[(1-methylimidazol-2-yl)methyl]azepan-4-ol?
The canonical SMILES for 1-ethyl-4-[(1-methylimidazol-2-yl)methyl]azepan-4-ol is CCN1CCCC(O)(Cc2nccn2C)CC1.
What is the InChIKey of 1-ethyl-4-[(1-methylimidazol-2-yl)methyl]azepan-4-ol?
The InChIKey is DZDUNPPGDYKNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-3-16-8-4-5-13(17,6-9-16)11-12-14-7-10-15(12)2/h7,10,17H,3-6,8-9,11H2,1-2H3.
What are the key properties of 1-ethyl-4-[(1-methylimidazol-2-yl)methyl]azepan-4-ol?
1-ethyl-4-[(1-methylimidazol-2-yl)methyl]azepan-4-ol has a molecular weight of 237.35 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(1-methylimidazol-2-yl)methyl]azepan-4-ol is sourced from PubChem (CID 79743883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).