3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine

C24H31BrN2O2 — CID 23029394

IUPAC3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)Oc1ccc(Br)c(CC2CCN(CC3COc4ccccc4N3)CC2)c1
InChIInChI=1S/C24H31BrN2O2/c1-17(2)29-21-7-8-22(25)19(14-21)13-18-9-11-27(12-10-18)15-20-16-28-24-6-4-3-5-23(24)26-20/h3-8,14,17-18,20,26H,9-13,15-16H2,1-2H3
InChIKeyPIZWGSOOASZGQI-UHFFFAOYSA-N
MW459.43 g/mol
LogP5.36
Rot. Bonds6

About 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine

3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 23029394) has the molecular formula C24H31BrN2O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID23029394
Molecular FormulaC24H31BrN2O2
Molecular Weight459.43 g/mol
Exact Mass458.16
IUPAC Name3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)Oc1ccc(Br)c(CC2CCN(CC3COc4ccccc4N3)CC2)c1
InChIInChI=1S/C24H31BrN2O2/c1-17(2)29-21-7-8-22(25)19(14-21)13-18-9-11-27(12-10-18)15-20-16-28-24-6-4-3-5-23(24)26-20/h3-8,14,17-18,20,26H,9-13,15-16H2,1-2H3
InChIKeyPIZWGSOOASZGQI-UHFFFAOYSA-N
XLogP5.36
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine (CID 23029394) is 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine is CC(C)Oc1ccc(Br)c(CC2CCN(CC3COc4ccccc4N3)CC2)c1.
What is the InChIKey of 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is PIZWGSOOASZGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O2/c1-17(2)29-21-7-8-22(25)19(14-21)13-18-9-11-27(12-10-18)15-20-16-28-24-6-4-3-5-23(24)26-20/h3-8,14,17-18,20,26H,9-13,15-16H2,1-2H3.
What are the key properties of 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine?
3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 459.43 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 23029394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).