4-(hydroxymethyl)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepan-4-ol

C14H25N3O3 — CID 56901369

IUPAC4-(hydroxymethyl)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepan-4-ol
SMILESCOCCn1cncc1CN1CCCC(O)(CO)CC1
InChIInChI=1S/C14H25N3O3/c1-20-8-7-17-12-15-9-13(17)10-16-5-2-3-14(19,11-18)4-6-16/h9,12,18-19H,2-8,10-11H2,1H3
InChIKeyGLUQFLUHVLOICD-UHFFFAOYSA-N
MW283.37 g/mol
LogP0.24
Rot. Bonds6

About 4-(hydroxymethyl)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepan-4-ol

4-(hydroxymethyl)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepan-4-ol (PubChem CID 56901369) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepan-4-ol.

Molecular Properties

Compound Name4-(hydroxymethyl)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepan-4-ol
PubChem CID56901369
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name4-(hydroxymethyl)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepan-4-ol
SMILESCOCCn1cncc1CN1CCCC(O)(CO)CC1
InChIInChI=1S/C14H25N3O3/c1-20-8-7-17-12-15-9-13(17)10-16-5-2-3-14(19,11-18)4-6-16/h9,12,18-19H,2-8,10-11H2,1H3
InChIKeyGLUQFLUHVLOICD-UHFFFAOYSA-N
XLogP0.24
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepan-4-ol?
The IUPAC name of 4-(hydroxymethyl)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepan-4-ol (CID 56901369) is 4-(hydroxymethyl)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepan-4-ol.
What is the SMILES notation for 4-(hydroxymethyl)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepan-4-ol?
The canonical SMILES for 4-(hydroxymethyl)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepan-4-ol is COCCn1cncc1CN1CCCC(O)(CO)CC1.
What is the InChIKey of 4-(hydroxymethyl)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepan-4-ol?
The InChIKey is GLUQFLUHVLOICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-20-8-7-17-12-15-9-13(17)10-16-5-2-3-14(19,11-18)4-6-16/h9,12,18-19H,2-8,10-11H2,1H3.
What are the key properties of 4-(hydroxymethyl)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepan-4-ol?
4-(hydroxymethyl)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepan-4-ol has a molecular weight of 283.37 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepan-4-ol is sourced from PubChem (CID 56901369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).