(2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H24N2O3 — CID 8946371

IUPAC(2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)c2ccc(CC(C)C)cc2)c2ccccc2O1
InChIInChI=1S/C21H24N2O3/c1-14(2)12-15-8-10-16(11-9-15)21(25)23-13-19(20(24)22-3)26-18-7-5-4-6-17(18)23/h4-11,14,19H,12-13H2,1-3H3,(H,22,24)/t19-/m1/s1
InChIKeyMNPVNDYZFRCFLT-LJQANCHMSA-N
MW352.43 g/mol
LogP3.04
Rot. Bonds4

About (2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8946371) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID8946371
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)c2ccc(CC(C)C)cc2)c2ccccc2O1
InChIInChI=1S/C21H24N2O3/c1-14(2)12-15-8-10-16(11-9-15)21(25)23-13-19(20(24)22-3)26-18-7-5-4-6-17(18)23/h4-11,14,19H,12-13H2,1-3H3,(H,22,24)/t19-/m1/s1
InChIKeyMNPVNDYZFRCFLT-LJQANCHMSA-N
XLogP3.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-(4-tert-butylbenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945213
(2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946622
(2R)-N-methyl-4-(4-phenylmethoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945926
(2R)-4-[4-(ethylsulfamoyl)benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946502
(2S)-N-methyl-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946146
4-[4-(4-fluorophenoxy)benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 24517999
(2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945342
(2R)-4-[4-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946566
(2S)-N-methyl-4-[3-(4-propan-2-ylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51958458
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
(2S)-4-(2-benzamidoacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945193
(2R)-N-methyl-4-(4-methyl-3-sulfamoylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8947265

Frequently Asked Questions

What is the IUPAC name of (2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8946371) is (2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@H]1CN(C(=O)c2ccc(CC(C)C)cc2)c2ccccc2O1.
What is the InChIKey of (2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is MNPVNDYZFRCFLT-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14(2)12-15-8-10-16(11-9-15)21(25)23-13-19(20(24)22-3)26-18-7-5-4-6-17(18)23/h4-11,14,19H,12-13H2,1-3H3,(H,22,24)/t19-/m1/s1.
What are the key properties of (2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 352.43 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8946371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).