1-(1H-imidazol-2-ylmethyl)-4-(oxan-4-yl)piperazine

C13H22N4O — CID 74240033

IUPAC1-(1H-imidazol-2-ylmethyl)-4-(oxan-4-yl)piperazine
SMILESc1c[nH]c(CN2CCN(C3CCOCC3)CC2)n1
InChIInChI=1S/C13H22N4O/c1-9-18-10-2-12(1)17-7-5-16(6-8-17)11-13-14-3-4-15-13/h3-4,12H,1-2,5-11H2,(H,14,15)
InChIKeyVFUXRDMMKGRZGF-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.71
Rot. Bonds3

About 1-(1H-imidazol-2-ylmethyl)-4-(oxan-4-yl)piperazine

1-(1H-imidazol-2-ylmethyl)-4-(oxan-4-yl)piperazine (PubChem CID 74240033) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-(1H-imidazol-2-ylmethyl)-4-(oxan-4-yl)piperazine.

Molecular Properties

Compound Name1-(1H-imidazol-2-ylmethyl)-4-(oxan-4-yl)piperazine
PubChem CID74240033
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-(1H-imidazol-2-ylmethyl)-4-(oxan-4-yl)piperazine
SMILESc1c[nH]c(CN2CCN(C3CCOCC3)CC2)n1
InChIInChI=1S/C13H22N4O/c1-9-18-10-2-12(1)17-7-5-16(6-8-17)11-13-14-3-4-15-13/h3-4,12H,1-2,5-11H2,(H,14,15)
InChIKeyVFUXRDMMKGRZGF-UHFFFAOYSA-N
XLogP0.71
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-2-ylmethyl)-4-(oxan-4-yl)piperazine?
The IUPAC name of 1-(1H-imidazol-2-ylmethyl)-4-(oxan-4-yl)piperazine (CID 74240033) is 1-(1H-imidazol-2-ylmethyl)-4-(oxan-4-yl)piperazine.
What is the SMILES notation for 1-(1H-imidazol-2-ylmethyl)-4-(oxan-4-yl)piperazine?
The canonical SMILES for 1-(1H-imidazol-2-ylmethyl)-4-(oxan-4-yl)piperazine is c1c[nH]c(CN2CCN(C3CCOCC3)CC2)n1.
What is the InChIKey of 1-(1H-imidazol-2-ylmethyl)-4-(oxan-4-yl)piperazine?
The InChIKey is VFUXRDMMKGRZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-9-18-10-2-12(1)17-7-5-16(6-8-17)11-13-14-3-4-15-13/h3-4,12H,1-2,5-11H2,(H,14,15).
What are the key properties of 1-(1H-imidazol-2-ylmethyl)-4-(oxan-4-yl)piperazine?
1-(1H-imidazol-2-ylmethyl)-4-(oxan-4-yl)piperazine has a molecular weight of 250.35 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-ylmethyl)-4-(oxan-4-yl)piperazine is sourced from PubChem (CID 74240033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).