(2R)-4-[3-(2,6-dimethoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H30N2O5 — CID 100789286

IUPAC(2R)-4-[3-(2,6-dimethoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1cccc(OC)c1CCC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21
InChIInChI=1S/C28H30N2O5/c1-33-23-13-8-14-24(34-2)21(23)15-16-27(31)30-19-26(35-25-12-7-6-11-22(25)30)28(32)29-18-17-20-9-4-3-5-10-20/h3-14,26H,15-19H2,1-2H3,(H,29,32)/t26-/m1/s1
InChIKeyRLTZFPKTEGODCW-AREMUKBSSA-N
MW474.56 g/mol
LogP3.79
Rot. Bonds9

About (2R)-4-[3-(2,6-dimethoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[3-(2,6-dimethoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100789286) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is (2R)-4-[3-(2,6-dimethoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[3-(2,6-dimethoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID100789286
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name(2R)-4-[3-(2,6-dimethoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1cccc(OC)c1CCC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21
InChIInChI=1S/C28H30N2O5/c1-33-23-13-8-14-24(34-2)21(23)15-16-27(31)30-19-26(35-25-12-7-6-11-22(25)30)28(32)29-18-17-20-9-4-3-5-10-20/h3-14,26H,15-19H2,1-2H3,(H,29,32)/t26-/m1/s1
InChIKeyRLTZFPKTEGODCW-AREMUKBSSA-N
XLogP3.79
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,6-dimethoxybenzoyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239476
4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239350
4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133178411
N-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239444
(2R)-4-[2-[ethyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048220
4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133180010
4-[2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179757
4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133260969
(2R)-4-[(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100784090
4-[3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133255373
4-[3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239372
4-[3-(benzylsulfamoyl)-4-methoxybenzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239394

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-(2,6-dimethoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[3-(2,6-dimethoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100789286) is (2R)-4-[3-(2,6-dimethoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[3-(2,6-dimethoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[3-(2,6-dimethoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1cccc(OC)c1CCC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21.
What is the InChIKey of (2R)-4-[3-(2,6-dimethoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is RLTZFPKTEGODCW-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-33-23-13-8-14-24(34-2)21(23)15-16-27(31)30-19-26(35-25-12-7-6-11-22(25)30)28(32)29-18-17-20-9-4-3-5-10-20/h3-14,26H,15-19H2,1-2H3,(H,29,32)/t26-/m1/s1.
What are the key properties of (2R)-4-[3-(2,6-dimethoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[3-(2,6-dimethoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-(2,6-dimethoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100789286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).