2-[[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]methyl]-1,3-benzoxazole

C16H23N3O2 — CID 95351742

IUPAC2-[[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]methyl]-1,3-benzoxazole
SMILESCOCCN1CCN(Cc2nc3ccccc3o2)C[C@@H]1C
InChIInChI=1S/C16H23N3O2/c1-13-11-18(7-8-19(13)9-10-20-2)12-16-17-14-5-3-4-6-15(14)21-16/h3-6,13H,7-12H2,1-2H3/t13-/m0/s1
InChIKeySQHCJCXZIDEFDT-ZDUSSCGKSA-N
MW289.38 g/mol
LogP1.98
Rot. Bonds5

About 2-[[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]methyl]-1,3-benzoxazole

2-[[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]methyl]-1,3-benzoxazole (PubChem CID 95351742) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]methyl]-1,3-benzoxazole
PubChem CID95351742
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-[[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]methyl]-1,3-benzoxazole
SMILESCOCCN1CCN(Cc2nc3ccccc3o2)C[C@@H]1C
InChIInChI=1S/C16H23N3O2/c1-13-11-18(7-8-19(13)9-10-20-2)12-16-17-14-5-3-4-6-15(14)21-16/h3-6,13H,7-12H2,1-2H3/t13-/m0/s1
InChIKeySQHCJCXZIDEFDT-ZDUSSCGKSA-N
XLogP1.98
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]methyl]-1,3-benzoxazole?
The IUPAC name of 2-[[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]methyl]-1,3-benzoxazole (CID 95351742) is 2-[[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]methyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]methyl]-1,3-benzoxazole is COCCN1CCN(Cc2nc3ccccc3o2)C[C@@H]1C.
What is the InChIKey of 2-[[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]methyl]-1,3-benzoxazole?
The InChIKey is SQHCJCXZIDEFDT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-13-11-18(7-8-19(13)9-10-20-2)12-16-17-14-5-3-4-6-15(14)21-16/h3-6,13H,7-12H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]methyl]-1,3-benzoxazole?
2-[[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]methyl]-1,3-benzoxazole has a molecular weight of 289.38 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 95351742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).