4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine

C21H32N2O2 — CID 97284836

IUPAC4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine
SMILESc1ccc2c(c1)C[C@@H](CN1CCC(CN3CCOCC3)CC1)CCO2
InChIInChI=1S/C21H32N2O2/c1-2-4-21-20(3-1)15-19(7-12-25-21)17-22-8-5-18(6-9-22)16-23-10-13-24-14-11-23/h1-4,18-19H,5-17H2/t19-/m0/s1
InChIKeyUCBCYETYKYOQBX-IBGZPJMESA-N
MW344.50 g/mol
LogP2.67
Rot. Bonds4

About 4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine

4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine (PubChem CID 97284836) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine
PubChem CID97284836
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine
SMILESc1ccc2c(c1)C[C@@H](CN1CCC(CN3CCOCC3)CC1)CCO2
InChIInChI=1S/C21H32N2O2/c1-2-4-21-20(3-1)15-19(7-12-25-21)17-22-8-5-18(6-9-22)16-23-10-13-24-14-11-23/h1-4,18-19H,5-17H2/t19-/m0/s1
InChIKeyUCBCYETYKYOQBX-IBGZPJMESA-N
XLogP2.67
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine?
The IUPAC name of 4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine (CID 97284836) is 4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine.
What is the SMILES notation for 4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine?
The canonical SMILES for 4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine is c1ccc2c(c1)C[C@@H](CN1CCC(CN3CCOCC3)CC1)CCO2.
What is the InChIKey of 4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine?
The InChIKey is UCBCYETYKYOQBX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H32N2O2/c1-2-4-21-20(3-1)15-19(7-12-25-21)17-22-8-5-18(6-9-22)16-23-10-13-24-14-11-23/h1-4,18-19H,5-17H2/t19-/m0/s1.
What are the key properties of 4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine?
4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine has a molecular weight of 344.50 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine is sourced from PubChem (CID 97284836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).