2-[(3S)-7-methyl-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-1-piperidin-1-ylethanone

C24H30N2O2 — CID 95055884

IUPAC2-[(3S)-7-methyl-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-1-piperidin-1-ylethanone
SMILESCc1ccc(CN2c3ccc(C)cc3OC[C@@H]2CC(=O)N2CCCCC2)cc1
InChIInChI=1S/C24H30N2O2/c1-18-6-9-20(10-7-18)16-26-21(15-24(27)25-12-4-3-5-13-25)17-28-23-14-19(2)8-11-22(23)26/h6-11,14,21H,3-5,12-13,15-17H2,1-2H3/t21-/m0/s1
InChIKeyCSLQQQSUXPXLAV-NRFANRHFSA-N
MW378.52 g/mol
LogP4.47
Rot. Bonds4

About 2-[(3S)-7-methyl-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-1-piperidin-1-ylethanone

2-[(3S)-7-methyl-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 95055884) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-[(3S)-7-methyl-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3S)-7-methyl-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-1-piperidin-1-ylethanone
PubChem CID95055884
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name2-[(3S)-7-methyl-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-1-piperidin-1-ylethanone
SMILESCc1ccc(CN2c3ccc(C)cc3OC[C@@H]2CC(=O)N2CCCCC2)cc1
InChIInChI=1S/C24H30N2O2/c1-18-6-9-20(10-7-18)16-26-21(15-24(27)25-12-4-3-5-13-25)17-28-23-14-19(2)8-11-22(23)26/h6-11,14,21H,3-5,12-13,15-17H2,1-2H3/t21-/m0/s1
InChIKeyCSLQQQSUXPXLAV-NRFANRHFSA-N
XLogP4.47
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-7-methyl-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3S)-7-methyl-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-1-piperidin-1-ylethanone (CID 95055884) is 2-[(3S)-7-methyl-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3S)-7-methyl-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3S)-7-methyl-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-1-piperidin-1-ylethanone is Cc1ccc(CN2c3ccc(C)cc3OC[C@@H]2CC(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-[(3S)-7-methyl-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is CSLQQQSUXPXLAV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-18-6-9-20(10-7-18)16-26-21(15-24(27)25-12-4-3-5-13-25)17-28-23-14-19(2)8-11-22(23)26/h6-11,14,21H,3-5,12-13,15-17H2,1-2H3/t21-/m0/s1.
What are the key properties of 2-[(3S)-7-methyl-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-1-piperidin-1-ylethanone?
2-[(3S)-7-methyl-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 378.52 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-7-methyl-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 95055884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).