4-benzyl-3-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C26H28N2O5 — CID 46344387

IUPAC4-benzyl-3-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCOc1cc(NC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(C)CO3)cc(OC)c1OC
InChIInChI=1S/C26H28N2O5/c1-17-16-33-22-11-10-19(12-21(22)28(17)15-18-8-6-5-7-9-18)26(29)27-20-13-23(30-2)25(32-4)24(14-20)31-3/h5-14,17H,15-16H2,1-4H3,(H,27,29)
InChIKeyPPYRIWFARZCFLV-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.75
Rot. Bonds7

About 4-benzyl-3-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide

4-benzyl-3-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 46344387) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 4-benzyl-3-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-3-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID46344387
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name4-benzyl-3-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCOc1cc(NC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(C)CO3)cc(OC)c1OC
InChIInChI=1S/C26H28N2O5/c1-17-16-33-22-11-10-19(12-21(22)28(17)15-18-8-6-5-7-9-18)26(29)27-20-13-23(30-2)25(32-4)24(14-20)31-3/h5-14,17H,15-16H2,1-4H3,(H,27,29)
InChIKeyPPYRIWFARZCFLV-UHFFFAOYSA-N
XLogP4.75
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-benzyl-3-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 46344387) is 4-benzyl-3-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-benzyl-3-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-benzyl-3-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide is COc1cc(NC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(C)CO3)cc(OC)c1OC.
What is the InChIKey of 4-benzyl-3-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is PPYRIWFARZCFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-17-16-33-22-11-10-19(12-21(22)28(17)15-18-8-6-5-7-9-18)26(29)27-20-13-23(30-2)25(32-4)24(14-20)31-3/h5-14,17H,15-16H2,1-4H3,(H,27,29).
What are the key properties of 4-benzyl-3-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
4-benzyl-3-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 46344387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).