(3S)-3-[2-(2-hydroxy-6-methylanilino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C21H25N3O4 — CID 95552018

IUPAC(3S)-3-[2-(2-hydroxy-6-methylanilino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCc1cccc(O)c1NC(=O)C[C@H]1COc2ccc(C(=O)N(C)C)cc2N1C
InChIInChI=1S/C21H25N3O4/c1-13-6-5-7-17(25)20(13)22-19(26)11-15-12-28-18-9-8-14(21(27)23(2)3)10-16(18)24(15)4/h5-10,15,25H,11-12H2,1-4H3,(H,22,26)/t15-/m0/s1
InChIKeyDNTFFRMFZGTURG-HNNXBMFYSA-N
MW383.45 g/mol
LogP2.63
Rot. Bonds4

About (3S)-3-[2-(2-hydroxy-6-methylanilino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide

(3S)-3-[2-(2-hydroxy-6-methylanilino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 95552018) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (3S)-3-[2-(2-hydroxy-6-methylanilino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(3S)-3-[2-(2-hydroxy-6-methylanilino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID95552018
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(3S)-3-[2-(2-hydroxy-6-methylanilino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCc1cccc(O)c1NC(=O)C[C@H]1COc2ccc(C(=O)N(C)C)cc2N1C
InChIInChI=1S/C21H25N3O4/c1-13-6-5-7-17(25)20(13)22-19(26)11-15-12-28-18-9-8-14(21(27)23(2)3)10-16(18)24(15)4/h5-10,15,25H,11-12H2,1-4H3,(H,22,26)/t15-/m0/s1
InChIKeyDNTFFRMFZGTURG-HNNXBMFYSA-N
XLogP2.63
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3S)-N,N,4-trimethyl-3-[2-(2-methylprop-2-enylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95545278
3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56866531
(3R)-3-[2-[(1-ethylcyclopropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95525299
3-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56867654
(3R)-3-[2-[[1-(hydroxymethyl)cyclopropyl]amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95503035
(3S)-3-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95202819
3-[2-[(1-ethyl-2-methylindol-5-yl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 131897980
4-[[2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 157013275
(3S)-3-[2-(3-ethoxypropylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95208502
(3S)-N,N,4-trimethyl-3-[2-[2-(methylsulfamoyl)ethylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95554009
3-[2-[(1-hydroxycyclohexyl)methylamino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56742838
(3R)-3-[2-[[1-(2,2-dimethylpropyl)cyclopropyl]amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95455873

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(2-hydroxy-6-methylanilino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (3S)-3-[2-(2-hydroxy-6-methylanilino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 95552018) is (3S)-3-[2-(2-hydroxy-6-methylanilino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (3S)-3-[2-(2-hydroxy-6-methylanilino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (3S)-3-[2-(2-hydroxy-6-methylanilino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide is Cc1cccc(O)c1NC(=O)C[C@H]1COc2ccc(C(=O)N(C)C)cc2N1C.
What is the InChIKey of (3S)-3-[2-(2-hydroxy-6-methylanilino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is DNTFFRMFZGTURG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13-6-5-7-17(25)20(13)22-19(26)11-15-12-28-18-9-8-14(21(27)23(2)3)10-16(18)24(15)4/h5-10,15,25H,11-12H2,1-4H3,(H,22,26)/t15-/m0/s1.
What are the key properties of (3S)-3-[2-(2-hydroxy-6-methylanilino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
(3S)-3-[2-(2-hydroxy-6-methylanilino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(2-hydroxy-6-methylanilino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 95552018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).