7-amino-4-[3-(dimethylamino)hexyl]-1,4-benzoxazin-3-one

C16H25N3O2 — CID 143919885

IUPAC7-amino-4-[3-(dimethylamino)hexyl]-1,4-benzoxazin-3-one
SMILESCCCC(CCN1C(=O)COc2cc(N)ccc21)N(C)C
InChIInChI=1S/C16H25N3O2/c1-4-5-13(18(2)3)8-9-19-14-7-6-12(17)10-15(14)21-11-16(19)20/h6-7,10,13H,4-5,8-9,11,17H2,1-3H3
InChIKeyRSSTUVHXHQHINI-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.11
Rot. Bonds6

About 7-amino-4-[3-(dimethylamino)hexyl]-1,4-benzoxazin-3-one

7-amino-4-[3-(dimethylamino)hexyl]-1,4-benzoxazin-3-one (PubChem CID 143919885) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 7-amino-4-[3-(dimethylamino)hexyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-4-[3-(dimethylamino)hexyl]-1,4-benzoxazin-3-one
PubChem CID143919885
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name7-amino-4-[3-(dimethylamino)hexyl]-1,4-benzoxazin-3-one
SMILESCCCC(CCN1C(=O)COc2cc(N)ccc21)N(C)C
InChIInChI=1S/C16H25N3O2/c1-4-5-13(18(2)3)8-9-19-14-7-6-12(17)10-15(14)21-11-16(19)20/h6-7,10,13H,4-5,8-9,11,17H2,1-3H3
InChIKeyRSSTUVHXHQHINI-UHFFFAOYSA-N
XLogP2.11
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one
CID 55154456
7-amino-4-(2-methylsulfonylethyl)-1,4-benzoxazin-3-one
CID 62988238
4-(7-amino-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylbutanamide
CID 62988067
7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
CID 122687922
7-amino-4-[(E)-but-2-enyl]-1,4-benzoxazin-3-one
CID 107900545
6-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486
7-amino-4-(2-thiophen-2-ylethyl)-1,4-benzoxazin-3-one
CID 63773986
2-(7-amino-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 62987008
7-amino-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one
CID 107042833
2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 115241032
2-(7-amino-3-oxo-1,4-benzoxazin-4-yl)-N-carbamoylacetamide
CID 62987720
7-amino-4-[(6-methyl-2-pyridinyl)methyl]-1,4-benzoxazin-3-one
CID 79267257

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-[3-(dimethylamino)hexyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-4-[3-(dimethylamino)hexyl]-1,4-benzoxazin-3-one (CID 143919885) is 7-amino-4-[3-(dimethylamino)hexyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-4-[3-(dimethylamino)hexyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-4-[3-(dimethylamino)hexyl]-1,4-benzoxazin-3-one is CCCC(CCN1C(=O)COc2cc(N)ccc21)N(C)C.
What is the InChIKey of 7-amino-4-[3-(dimethylamino)hexyl]-1,4-benzoxazin-3-one?
The InChIKey is RSSTUVHXHQHINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-4-5-13(18(2)3)8-9-19-14-7-6-12(17)10-15(14)21-11-16(19)20/h6-7,10,13H,4-5,8-9,11,17H2,1-3H3.
What are the key properties of 7-amino-4-[3-(dimethylamino)hexyl]-1,4-benzoxazin-3-one?
7-amino-4-[3-(dimethylamino)hexyl]-1,4-benzoxazin-3-one has a molecular weight of 291.39 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-[3-(dimethylamino)hexyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 143919885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).