7-amino-6-[methyl-(4-methylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one

C16H23N3O2 — CID 61439466

IUPAC7-amino-6-[methyl-(4-methylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCC1CCC(N(C)c2cc3c(cc2N)OCC(=O)N3)CC1
InChIInChI=1S/C16H23N3O2/c1-10-3-5-11(6-4-10)19(2)14-8-13-15(7-12(14)17)21-9-16(20)18-13/h7-8,10-11H,3-6,9,17H2,1-2H3,(H,18,20)
InChIKeyQBIVKKJISCGSCH-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.61
Rot. Bonds2

About 7-amino-6-[methyl-(4-methylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one

7-amino-6-[methyl-(4-methylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 61439466) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 7-amino-6-[methyl-(4-methylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-[methyl-(4-methylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID61439466
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name7-amino-6-[methyl-(4-methylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCC1CCC(N(C)c2cc3c(cc2N)OCC(=O)N3)CC1
InChIInChI=1S/C16H23N3O2/c1-10-3-5-11(6-4-10)19(2)14-8-13-15(7-12(14)17)21-9-16(20)18-13/h7-8,10-11H,3-6,9,17H2,1-2H3,(H,18,20)
InChIKeyQBIVKKJISCGSCH-UHFFFAOYSA-N
XLogP2.61
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-6-[cyclohexylmethyl(methyl)amino]-4H-1,4-benzoxazin-3-one
CID 61444557
7-amino-6-[methyl(pentyl)amino]-4H-1,4-benzoxazin-3-one
CID 43479334
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
7-amino-6-[methyl(2,2,2-trifluoroethyl)amino]-4H-1,4-benzoxazin-3-one
CID 60891925
7-amino-6-[1-methoxypropan-2-yl(methyl)amino]-4H-1,4-benzoxazin-3-one
CID 61450445
6-amino-7-methyl-4H-1,4-benzoxazin-3-one
CID 16765287
7-amino-6-(dicyclopropylmethylamino)-4H-1,4-benzoxazin-3-one
CID 61479289
7-amino-6-[4-(1-hydroxyethyl)piperidin-1-yl]-4H-1,4-benzoxazin-3-one
CID 106835369
7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43479169
7-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 43449739
6-amino-7-ethyl-4H-1,4-benzoxazin-3-one
CID 19908782
7-amino-6-[methyl(thiophen-2-ylmethyl)amino]-4H-1,4-benzoxazin-3-one
CID 43527335

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[methyl-(4-methylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-[methyl-(4-methylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one (CID 61439466) is 7-amino-6-[methyl-(4-methylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-[methyl-(4-methylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-[methyl-(4-methylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one is CC1CCC(N(C)c2cc3c(cc2N)OCC(=O)N3)CC1.
What is the InChIKey of 7-amino-6-[methyl-(4-methylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is QBIVKKJISCGSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-10-3-5-11(6-4-10)19(2)14-8-13-15(7-12(14)17)21-9-16(20)18-13/h7-8,10-11H,3-6,9,17H2,1-2H3,(H,18,20).
What are the key properties of 7-amino-6-[methyl-(4-methylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one?
7-amino-6-[methyl-(4-methylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 289.38 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[methyl-(4-methylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 61439466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).