N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C21H22N4O2 — CID 134809182

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCN1CCOc2c(C(=O)NCCc3cnc[nH]3)cc(-c3ccccc3)cc21
InChIInChI=1S/C21H22N4O2/c1-25-9-10-27-20-18(21(26)23-8-7-17-13-22-14-24-17)11-16(12-19(20)25)15-5-3-2-4-6-15/h2-6,11-14H,7-10H2,1H3,(H,22,24)(H,23,26)
InChIKeyQENHYRKXAHQJQG-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.88
Rot. Bonds5

About N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134809182) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134809182
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCN1CCOc2c(C(=O)NCCc3cnc[nH]3)cc(-c3ccccc3)cc21
InChIInChI=1S/C21H22N4O2/c1-25-9-10-27-20-18(21(26)23-8-7-17-13-22-14-24-17)11-16(12-19(20)25)15-5-3-2-4-6-15/h2-6,11-14H,7-10H2,1H3,(H,22,24)(H,23,26)
InChIKeyQENHYRKXAHQJQG-UHFFFAOYSA-N
XLogP2.88
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134809182) is N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CN1CCOc2c(C(=O)NCCc3cnc[nH]3)cc(-c3ccccc3)cc21.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is QENHYRKXAHQJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-25-9-10-27-20-18(21(26)23-8-7-17-13-22-14-24-17)11-16(12-19(20)25)15-5-3-2-4-6-15/h2-6,11-14H,7-10H2,1H3,(H,22,24)(H,23,26).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134809182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).