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

C24H31ClN2O2 — CID 23029797

IUPAC2-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)Oc1ccc(Cl)c(CC2CCN(CC3CNc4ccccc4O3)CC2)c1
InChIInChI=1S/C24H31ClN2O2/c1-17(2)28-20-7-8-22(25)19(14-20)13-18-9-11-27(12-10-18)16-21-15-26-23-5-3-4-6-24(23)29-21/h3-8,14,17-18,21,26H,9-13,15-16H2,1-2H3
InChIKeyBPSXQSVMVSQJOP-UHFFFAOYSA-N
MW414.98 g/mol
LogP5.25
Rot. Bonds6

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

2-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 23029797) has the molecular formula C24H31ClN2O2 and a molecular weight of 414.98 g/mol. Its IUPAC name is 2-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID23029797
Molecular FormulaC24H31ClN2O2
Molecular Weight414.98 g/mol
Exact Mass414.21
IUPAC Name2-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)Oc1ccc(Cl)c(CC2CCN(CC3CNc4ccccc4O3)CC2)c1
InChIInChI=1S/C24H31ClN2O2/c1-17(2)28-20-7-8-22(25)19(14-20)13-18-9-11-27(12-10-18)16-21-15-26-23-5-3-4-6-24(23)29-21/h3-8,14,17-18,21,26H,9-13,15-16H2,1-2H3
InChIKeyBPSXQSVMVSQJOP-UHFFFAOYSA-N
XLogP5.25
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.98
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine (CID 23029797) is 2-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine is CC(C)Oc1ccc(Cl)c(CC2CCN(CC3CNc4ccccc4O3)CC2)c1.
What is the InChIKey of 2-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is BPSXQSVMVSQJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O2/c1-17(2)28-20-7-8-22(25)19(14-20)13-18-9-11-27(12-10-18)16-21-15-26-23-5-3-4-6-24(23)29-21/h3-8,14,17-18,21,26H,9-13,15-16H2,1-2H3.
What are the key properties of 2-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine?
2-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 414.98 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 23029797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).