(2R)-4-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H22N4O3 — CID 41041957

IUPAC(2R)-4-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCn1c(CNC(=O)[C@H]2CN(C(C)=O)c3ccccc3O2)nc2ccccc21
InChIInChI=1S/C21H22N4O3/c1-3-24-16-9-5-4-8-15(16)23-20(24)12-22-21(27)19-13-25(14(2)26)17-10-6-7-11-18(17)28-19/h4-11,19H,3,12-13H2,1-2H3,(H,22,27)/t19-/m1/s1
InChIKeyVLVWEANPPCUHLL-LJQANCHMSA-N
MW378.43 g/mol
LogP2.49
Rot. Bonds4

About (2R)-4-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 41041957) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2R)-4-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID41041957
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(2R)-4-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCn1c(CNC(=O)[C@H]2CN(C(C)=O)c3ccccc3O2)nc2ccccc21
InChIInChI=1S/C21H22N4O3/c1-3-24-16-9-5-4-8-15(16)23-20(24)12-22-21(27)19-13-25(14(2)26)17-10-6-7-11-18(17)28-19/h4-11,19H,3,12-13H2,1-2H3,(H,22,27)/t19-/m1/s1
InChIKeyVLVWEANPPCUHLL-LJQANCHMSA-N
XLogP2.49
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18120788
4-acetyl-N-(1-propylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42894812
N-[(1-ethylbenzimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 16969775
(2R)-4-acetyl-N-pentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30991388
N-[(4-acetamidophenyl)methyl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18154126
N-[(1-ethylbenzimidazol-2-yl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 18116758
4-acetyl-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17397572
(2S)-4-acetyl-N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9360601
N-[(1-ethylbenzimidazol-2-yl)methyl]-1-(2-methylpropanoyl)piperidine-2-carboxamide
CID 71684963
N-[(1-ethylbenzimidazol-2-yl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 47012382
N-[(1-ethylbenzimidazol-2-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51305225
4-acetyl-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42938457

Frequently Asked Questions

What is the IUPAC name of (2R)-4-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 41041957) is (2R)-4-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCn1c(CNC(=O)[C@H]2CN(C(C)=O)c3ccccc3O2)nc2ccccc21.
What is the InChIKey of (2R)-4-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is VLVWEANPPCUHLL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-24-16-9-5-4-8-15(16)23-20(24)12-22-21(27)19-13-25(14(2)26)17-10-6-7-11-18(17)28-19/h4-11,19H,3,12-13H2,1-2H3,(H,22,27)/t19-/m1/s1.
What are the key properties of (2R)-4-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 41041957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).