2-methyl-6-(2-methylpentylamino)-4H-1,4-benzoxazin-3-one

C15H22N2O2 — CID 43685662

IUPAC2-methyl-6-(2-methylpentylamino)-4H-1,4-benzoxazin-3-one
SMILESCCCC(C)CNc1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C15H22N2O2/c1-4-5-10(2)9-16-12-6-7-14-13(8-12)17-15(18)11(3)19-14/h6-8,10-11,16H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyAVHYQQDXIFUXAV-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.25
Rot. Bonds5

About 2-methyl-6-(2-methylpentylamino)-4H-1,4-benzoxazin-3-one

2-methyl-6-(2-methylpentylamino)-4H-1,4-benzoxazin-3-one (PubChem CID 43685662) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-methyl-6-(2-methylpentylamino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-6-(2-methylpentylamino)-4H-1,4-benzoxazin-3-one
PubChem CID43685662
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-methyl-6-(2-methylpentylamino)-4H-1,4-benzoxazin-3-one
SMILESCCCC(C)CNc1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C15H22N2O2/c1-4-5-10(2)9-16-12-6-7-14-13(8-12)17-15(18)11(3)19-14/h6-8,10-11,16H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyAVHYQQDXIFUXAV-UHFFFAOYSA-N
XLogP3.25
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one
CID 43685669
6-(hexan-3-ylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 103930986
6-(2-hydroxyethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82494411
6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43685723
6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 115215423
2-methyl-6-(3-oxobutylamino)-4H-1,4-benzoxazin-3-one
CID 115235415
(2S)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-phenylpentanamide
CID 9145292
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
6-(hex-5-en-2-ylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 104583810
2-methyl-6-[(5-methyl-2-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 81307304
2-methyl-6-[(3-propan-2-ylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 103561194
6-[(2-bromophenyl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 43232161

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-methylpentylamino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-6-(2-methylpentylamino)-4H-1,4-benzoxazin-3-one (CID 43685662) is 2-methyl-6-(2-methylpentylamino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-6-(2-methylpentylamino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-6-(2-methylpentylamino)-4H-1,4-benzoxazin-3-one is CCCC(C)CNc1ccc2c(c1)NC(=O)C(C)O2.
What is the InChIKey of 2-methyl-6-(2-methylpentylamino)-4H-1,4-benzoxazin-3-one?
The InChIKey is AVHYQQDXIFUXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-4-5-10(2)9-16-12-6-7-14-13(8-12)17-15(18)11(3)19-14/h6-8,10-11,16H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of 2-methyl-6-(2-methylpentylamino)-4H-1,4-benzoxazin-3-one?
2-methyl-6-(2-methylpentylamino)-4H-1,4-benzoxazin-3-one has a molecular weight of 262.35 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-methylpentylamino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43685662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).