2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-piperidin-1-ylethanone

C19H24N4O2 — CID 59261154

IUPAC2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-piperidin-1-ylethanone
SMILESO=C(Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2)N1CCCCC1
InChIInChI=1S/C19H24N4O2/c24-19(22-6-2-1-3-7-22)11-15-4-5-18-17(10-15)23(8-9-25-18)13-16-12-20-14-21-16/h4-5,10,12,14H,1-3,6-9,11,13H2,(H,20,21)
InChIKeyDKLITJNYIOPZTQ-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.36
Rot. Bonds4

About 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-piperidin-1-ylethanone

2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-piperidin-1-ylethanone (PubChem CID 59261154) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-piperidin-1-ylethanone
PubChem CID59261154
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-piperidin-1-ylethanone
SMILESO=C(Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2)N1CCCCC1
InChIInChI=1S/C19H24N4O2/c24-19(22-6-2-1-3-7-22)11-15-4-5-18-17(10-15)23(8-9-25-18)13-16-12-20-14-21-16/h4-5,10,12,14H,1-3,6-9,11,13H2,(H,20,21)
InChIKeyDKLITJNYIOPZTQ-UHFFFAOYSA-N
XLogP2.36
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-piperidin-1-ylethanone (CID 59261154) is 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-piperidin-1-ylethanone is O=C(Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2)N1CCCCC1.
What is the InChIKey of 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-piperidin-1-ylethanone?
The InChIKey is DKLITJNYIOPZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c24-19(22-6-2-1-3-7-22)11-15-4-5-18-17(10-15)23(8-9-25-18)13-16-12-20-14-21-16/h4-5,10,12,14H,1-3,6-9,11,13H2,(H,20,21).
What are the key properties of 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-piperidin-1-ylethanone?
2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-piperidin-1-ylethanone has a molecular weight of 340.43 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 59261154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).