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

C14H21N3O2 — CID 43479334

IUPAC7-amino-6-[methyl(pentyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCCCCCN(C)c1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C14H21N3O2/c1-3-4-5-6-17(2)12-8-11-13(7-10(12)15)19-9-14(18)16-11/h7-8H,3-6,9,15H2,1-2H3,(H,16,18)
InChIKeyLYMPGGPNLWEDAD-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.23
Rot. Bonds5

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

7-amino-6-[methyl(pentyl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 43479334) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 7-amino-6-[methyl(pentyl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-[methyl(pentyl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID43479334
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name7-amino-6-[methyl(pentyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCCCCCN(C)c1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C14H21N3O2/c1-3-4-5-6-17(2)12-8-11-13(7-10(12)15)19-9-14(18)16-11/h7-8H,3-6,9,15H2,1-2H3,(H,16,18)
InChIKeyLYMPGGPNLWEDAD-UHFFFAOYSA-N
XLogP2.23
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.23
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-amino-6-[methyl(2,2,2-trifluoroethyl)amino]-4H-1,4-benzoxazin-3-one
CID 60891925
7-amino-6-[cyclohexylmethyl(methyl)amino]-4H-1,4-benzoxazin-3-one
CID 61444557
7-amino-6-[methyl(thiophen-2-ylmethyl)amino]-4H-1,4-benzoxazin-3-one
CID 43527335
7-amino-6-[1-methoxypropan-2-yl(methyl)amino]-4H-1,4-benzoxazin-3-one
CID 61450445
6-amino-7-ethyl-4H-1,4-benzoxazin-3-one
CID 19908782
7-amino-6-[methyl-(4-methylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one
CID 61439466
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
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
6-[2-aminoethyl(methyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 62687384
6-amino-7-methyl-4H-1,4-benzoxazin-3-one
CID 16765287
2-N,4-N-dibutyl-2-N,4-N-dimethylbenzene-1,2,4,5-tetramine
CID 25223449

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[methyl(pentyl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-[methyl(pentyl)amino]-4H-1,4-benzoxazin-3-one (CID 43479334) is 7-amino-6-[methyl(pentyl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-[methyl(pentyl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-[methyl(pentyl)amino]-4H-1,4-benzoxazin-3-one is CCCCCN(C)c1cc2c(cc1N)OCC(=O)N2.
What is the InChIKey of 7-amino-6-[methyl(pentyl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is LYMPGGPNLWEDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-4-5-6-17(2)12-8-11-13(7-10(12)15)19-9-14(18)16-11/h7-8H,3-6,9,15H2,1-2H3,(H,16,18).
What are the key properties of 7-amino-6-[methyl(pentyl)amino]-4H-1,4-benzoxazin-3-one?
7-amino-6-[methyl(pentyl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 263.34 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[methyl(pentyl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43479334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).