4-acetyl-N-(1-propylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H22N4O3 — CID 42894812

IUPAC4-acetyl-N-(1-propylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCn1c(NC(=O)C2CN(C(C)=O)c3ccccc3O2)nc2ccccc21
InChIInChI=1S/C21H22N4O3/c1-3-12-24-16-9-5-4-8-15(16)22-21(24)23-20(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,22,23,27)
InChIKeyHGSXATIXWSLJGX-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.20
Rot. Bonds4

About 4-acetyl-N-(1-propylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-acetyl-N-(1-propylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 42894812) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-acetyl-N-(1-propylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(1-propylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID42894812
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-acetyl-N-(1-propylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCn1c(NC(=O)C2CN(C(C)=O)c3ccccc3O2)nc2ccccc21
InChIInChI=1S/C21H22N4O3/c1-3-12-24-16-9-5-4-8-15(16)22-21(24)23-20(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,22,23,27)
InChIKeyHGSXATIXWSLJGX-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(1-propylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-acetyl-N-(1-propylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 42894812) is 4-acetyl-N-(1-propylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-(1-propylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-acetyl-N-(1-propylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCn1c(NC(=O)C2CN(C(C)=O)c3ccccc3O2)nc2ccccc21.
What is the InChIKey of 4-acetyl-N-(1-propylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is HGSXATIXWSLJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-12-24-16-9-5-4-8-15(16)22-21(24)23-20(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,22,23,27).
What are the key properties of 4-acetyl-N-(1-propylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-acetyl-N-(1-propylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(1-propylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 42894812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).