4-acetyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H22N4O3 — CID 18120788

IUPAC4-acetyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1CC(C(=O)NCCn2c(C)nc3ccccc32)Oc2ccccc21
InChIInChI=1S/C21H22N4O3/c1-14-23-16-7-3-4-8-17(16)24(14)12-11-22-21(27)20-13-25(15(2)26)18-9-5-6-10-19(18)28-20/h3-10,20H,11-13H2,1-2H3,(H,22,27)
InChIKeyZYRREYINOUYLSO-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.28
Rot. Bonds4

About 4-acetyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-acetyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 18120788) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-acetyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID18120788
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-acetyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1CC(C(=O)NCCn2c(C)nc3ccccc32)Oc2ccccc21
InChIInChI=1S/C21H22N4O3/c1-14-23-16-7-3-4-8-17(16)24(14)12-11-22-21(27)20-13-25(15(2)26)18-9-5-6-10-19(18)28-20/h3-10,20H,11-13H2,1-2H3,(H,22,27)
InChIKeyZYRREYINOUYLSO-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41041957
4-acetyl-N-(1-propylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42894812
(2R)-4-acetyl-N-pentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30991388
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-naphthalen-1-yl-5-oxopyrrolidine-3-carboxamide
CID 17392000
4-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]oxolane-3-carboxamide
CID 66235655
4-acetyl-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17397572
(2S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]piperidine-2-carboxamide
CID 103813344
(3S)-1-cyclopentyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 31849234
(2S)-4-acetyl-N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9360601
3-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119835377
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 61274604
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 40716730

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-acetyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 18120788) is 4-acetyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)N1CC(C(=O)NCCn2c(C)nc3ccccc32)Oc2ccccc21.
What is the InChIKey of 4-acetyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ZYRREYINOUYLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-23-16-7-3-4-8-17(16)24(14)12-11-22-21(27)20-13-25(15(2)26)18-9-5-6-10-19(18)28-20/h3-10,20H,11-13H2,1-2H3,(H,22,27).
What are the key properties of 4-acetyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-acetyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 18120788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).