2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide

C29H34N2O2 — CID 139990414

IUPAC2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CC1CN(Cc2ccccc2)c2ccccc2O1
InChIInChI=1S/C29H34N2O2/c1-20(2)24-13-10-14-25(21(3)4)29(24)30-28(32)17-23-19-31(18-22-11-6-5-7-12-22)26-15-8-9-16-27(26)33-23/h5-16,20-21,23H,17-19H2,1-4H3,(H,30,32)
InChIKeyHMTVCUMJTSKCRA-UHFFFAOYSA-N
MW442.60 g/mol
LogP6.73
Rot. Bonds7

About 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide

2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 139990414) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID139990414
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CC1CN(Cc2ccccc2)c2ccccc2O1
InChIInChI=1S/C29H34N2O2/c1-20(2)24-13-10-14-25(21(3)4)29(24)30-28(32)17-23-19-31(18-22-11-6-5-7-12-22)26-15-8-9-16-27(26)33-23/h5-16,20-21,23H,17-19H2,1-4H3,(H,30,32)
InChIKeyHMTVCUMJTSKCRA-UHFFFAOYSA-N
XLogP6.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide (CID 139990414) is 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cccc(C(C)C)c1NC(=O)CC1CN(Cc2ccccc2)c2ccccc2O1.
What is the InChIKey of 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is HMTVCUMJTSKCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-20(2)24-13-10-14-25(21(3)4)29(24)30-28(32)17-23-19-31(18-22-11-6-5-7-12-22)26-15-8-9-16-27(26)33-23/h5-16,20-21,23H,17-19H2,1-4H3,(H,30,32).
What are the key properties of 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide?
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 442.60 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 139990414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).