6-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol

C15H27N5O2 — CID 70735031

IUPAC6-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol
SMILESCn1ccnc1CN1CCN(CC2(O)CNCCOC2)CC1
InChIInChI=1S/C15H27N5O2/c1-18-4-2-17-14(18)10-19-5-7-20(8-6-19)12-15(21)11-16-3-9-22-13-15/h2,4,16,21H,3,5-13H2,1H3
InChIKeyKIMAABLKQDBCRU-UHFFFAOYSA-N
MW309.41 g/mol
LogP-1.11
Rot. Bonds4

About 6-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol

6-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol (PubChem CID 70735031) has the molecular formula C15H27N5O2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 6-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name6-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol
PubChem CID70735031
Molecular FormulaC15H27N5O2
Molecular Weight309.41 g/mol
Exact Mass309.22
IUPAC Name6-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol
SMILESCn1ccnc1CN1CCN(CC2(O)CNCCOC2)CC1
InChIInChI=1S/C15H27N5O2/c1-18-4-2-17-14(18)10-19-5-7-20(8-6-19)12-15(21)11-16-3-9-22-13-15/h2,4,16,21H,3,5-13H2,1H3
InChIKeyKIMAABLKQDBCRU-UHFFFAOYSA-N
XLogP-1.11
TPSA65.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 6-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol (CID 70735031) is 6-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 6-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 6-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol is Cn1ccnc1CN1CCN(CC2(O)CNCCOC2)CC1.
What is the InChIKey of 6-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol?
The InChIKey is KIMAABLKQDBCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O2/c1-18-4-2-17-14(18)10-19-5-7-20(8-6-19)12-15(21)11-16-3-9-22-13-15/h2,4,16,21H,3,5-13H2,1H3.
What are the key properties of 6-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol?
6-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol has a molecular weight of 309.41 g/mol, XLogP of -1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 70735031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).