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

C16H23N3O2 — CID 61444557

IUPAC7-amino-6-[cyclohexylmethyl(methyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCN(CC1CCCCC1)c1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C16H23N3O2/c1-19(9-11-5-3-2-4-6-11)14-8-13-15(7-12(14)17)21-10-16(20)18-13/h7-8,11H,2-6,9-10,17H2,1H3,(H,18,20)
InChIKeyXEZKGNKBQOKRFL-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.62
Rot. Bonds3

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

7-amino-6-[cyclohexylmethyl(methyl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 61444557) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 7-amino-6-[cyclohexylmethyl(methyl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-[cyclohexylmethyl(methyl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID61444557
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name7-amino-6-[cyclohexylmethyl(methyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCN(CC1CCCCC1)c1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C16H23N3O2/c1-19(9-11-5-3-2-4-6-11)14-8-13-15(7-12(14)17)21-10-16(20)18-13/h7-8,11H,2-6,9-10,17H2,1H3,(H,18,20)
InChIKeyXEZKGNKBQOKRFL-UHFFFAOYSA-N
XLogP2.62
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.62
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-[methyl(pentyl)amino]-4H-1,4-benzoxazin-3-one
CID 43479334
7-amino-6-[methyl(thiophen-2-ylmethyl)amino]-4H-1,4-benzoxazin-3-one
CID 43527335
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
6-amino-7-ethyl-4H-1,4-benzoxazin-3-one
CID 19908782
7-amino-6-(dicyclopropylmethylamino)-4H-1,4-benzoxazin-3-one
CID 61479289
7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43479169
1-N-(cyclohexylmethyl)-4-iodo-1-N-methylbenzene-1,2-diamine
CID 66063936
3-amino-4-[cyclohexylmethyl(methyl)amino]benzenesulfonamide
CID 61444804
7-amino-6-(3-ethyl-4-methylpiperazin-1-yl)-4H-1,4-benzoxazin-3-one
CID 63611011
7-amino-6-(oxolan-2-ylmethylsulfanyl)-4H-1,4-benzoxazin-3-one
CID 106494007
N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
CID 43550407

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[cyclohexylmethyl(methyl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-[cyclohexylmethyl(methyl)amino]-4H-1,4-benzoxazin-3-one (CID 61444557) is 7-amino-6-[cyclohexylmethyl(methyl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-[cyclohexylmethyl(methyl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-[cyclohexylmethyl(methyl)amino]-4H-1,4-benzoxazin-3-one is CN(CC1CCCCC1)c1cc2c(cc1N)OCC(=O)N2.
What is the InChIKey of 7-amino-6-[cyclohexylmethyl(methyl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is XEZKGNKBQOKRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-19(9-11-5-3-2-4-6-11)14-8-13-15(7-12(14)17)21-10-16(20)18-13/h7-8,11H,2-6,9-10,17H2,1H3,(H,18,20).
What are the key properties of 7-amino-6-[cyclohexylmethyl(methyl)amino]-4H-1,4-benzoxazin-3-one?
7-amino-6-[cyclohexylmethyl(methyl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 289.38 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[cyclohexylmethyl(methyl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 61444557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).