4-(2,6-dimethoxybenzoyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H26N2O5 — CID 133239476

IUPAC4-(2,6-dimethoxybenzoyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1cccc(OC)c1C(=O)N1CC(C(=O)NCCc2ccccc2)Oc2ccccc21
InChIInChI=1S/C26H26N2O5/c1-31-21-13-8-14-22(32-2)24(21)26(30)28-17-23(33-20-12-7-6-11-19(20)28)25(29)27-16-15-18-9-4-3-5-10-18/h3-14,23H,15-17H2,1-2H3,(H,27,29)
InChIKeyYVTHFCSYMLNFCG-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.47
Rot. Bonds7

About 4-(2,6-dimethoxybenzoyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(2,6-dimethoxybenzoyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133239476) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 4-(2,6-dimethoxybenzoyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(2,6-dimethoxybenzoyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133239476
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name4-(2,6-dimethoxybenzoyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1cccc(OC)c1C(=O)N1CC(C(=O)NCCc2ccccc2)Oc2ccccc21
InChIInChI=1S/C26H26N2O5/c1-31-21-13-8-14-22(32-2)24(21)26(30)28-17-23(33-20-12-7-6-11-19(20)28)25(29)27-16-15-18-9-4-3-5-10-18/h3-14,23H,15-17H2,1-2H3,(H,27,29)
InChIKeyYVTHFCSYMLNFCG-UHFFFAOYSA-N
XLogP3.47
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-[3-(2,6-dimethoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100789286
4-[3-(benzylsulfamoyl)-4-methoxybenzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239394
4-[4-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133260872
(2S)-4-[3-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100786086
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 10546174
4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133178411
4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133180010
(2R)-4-[2-[ethyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048220
(2R)-4-(1-cyanocyclopropanecarbonyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100789213
N-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239444
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

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxybenzoyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(2,6-dimethoxybenzoyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133239476) is 4-(2,6-dimethoxybenzoyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(2,6-dimethoxybenzoyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(2,6-dimethoxybenzoyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1cccc(OC)c1C(=O)N1CC(C(=O)NCCc2ccccc2)Oc2ccccc21.
What is the InChIKey of 4-(2,6-dimethoxybenzoyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is YVTHFCSYMLNFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-31-21-13-8-14-22(32-2)24(21)26(30)28-17-23(33-20-12-7-6-11-19(20)28)25(29)27-16-15-18-9-4-3-5-10-18/h3-14,23H,15-17H2,1-2H3,(H,27,29).
What are the key properties of 4-(2,6-dimethoxybenzoyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(2,6-dimethoxybenzoyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 446.50 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethoxybenzoyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133239476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).