6-(6-amino-2-ethyl-4-methyl-3-pyridinyl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one

C22H29N3O3 — CID 132576085

IUPAC6-(6-amino-2-ethyl-4-methyl-3-pyridinyl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCCc1nc(N)cc(C)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2
InChIInChI=1S/C22H29N3O3/c1-6-16-20(14(2)12-19(23)24-16)15-8-9-18-17(13-15)25(10-7-11-27-5)21(26)22(3,4)28-18/h8-9,12-13H,6-7,10-11H2,1-5H3,(H2,23,24)
InChIKeyHVEOATCYMJBJTC-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.74
Rot. Bonds6

About 6-(6-amino-2-ethyl-4-methyl-3-pyridinyl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one

6-(6-amino-2-ethyl-4-methyl-3-pyridinyl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one (PubChem CID 132576085) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 6-(6-amino-2-ethyl-4-methyl-3-pyridinyl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(6-amino-2-ethyl-4-methyl-3-pyridinyl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one
PubChem CID132576085
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name6-(6-amino-2-ethyl-4-methyl-3-pyridinyl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCCc1nc(N)cc(C)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2
InChIInChI=1S/C22H29N3O3/c1-6-16-20(14(2)12-19(23)24-16)15-8-9-18-17(13-15)25(10-7-11-27-5)21(26)22(3,4)28-18/h8-9,12-13H,6-7,10-11H2,1-5H3,(H2,23,24)
InChIKeyHVEOATCYMJBJTC-UHFFFAOYSA-N
XLogP3.74
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(6-amino-2-ethyl-4-methyl-3-pyridinyl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-ethyl-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
CID 23647887
methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 58376064
6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816003
N-[(2R)-butan-2-yl]-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;propane
CID 143729554
ethyl 4-[6-(4,5-dihydro-1,3-thiazol-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]butanoate
CID 11349386
4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one
CID 68845948
methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 10615590
ethyl 4-(6-acetyloxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 174609126
7-[(cyclopropylamino)methyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;hydrochloride
CID 67543161
2-ethyl-7-(iodomethyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one
CID 89423549
4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbaldehyde
CID 143821049
6-amino-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 28816020

Frequently Asked Questions

What is the IUPAC name of 6-(6-amino-2-ethyl-4-methyl-3-pyridinyl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(6-amino-2-ethyl-4-methyl-3-pyridinyl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one (CID 132576085) is 6-(6-amino-2-ethyl-4-methyl-3-pyridinyl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(6-amino-2-ethyl-4-methyl-3-pyridinyl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(6-amino-2-ethyl-4-methyl-3-pyridinyl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one is CCc1nc(N)cc(C)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2.
What is the InChIKey of 6-(6-amino-2-ethyl-4-methyl-3-pyridinyl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is HVEOATCYMJBJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-6-16-20(14(2)12-19(23)24-16)15-8-9-18-17(13-15)25(10-7-11-27-5)21(26)22(3,4)28-18/h8-9,12-13H,6-7,10-11H2,1-5H3,(H2,23,24).
What are the key properties of 6-(6-amino-2-ethyl-4-methyl-3-pyridinyl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
6-(6-amino-2-ethyl-4-methyl-3-pyridinyl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 383.49 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-amino-2-ethyl-4-methyl-3-pyridinyl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 132576085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).