7-amino-2-benzyl-4-[2-(dimethylamino)ethyl]-1,4-benzoxazin-3-one

C19H23N3O2 — CID 82229388

IUPAC7-amino-2-benzyl-4-[2-(dimethylamino)ethyl]-1,4-benzoxazin-3-one
SMILESCN(C)CCN1C(=O)C(Cc2ccccc2)Oc2cc(N)ccc21
InChIInChI=1S/C19H23N3O2/c1-21(2)10-11-22-16-9-8-15(20)13-17(16)24-18(19(22)23)12-14-6-4-3-5-7-14/h3-9,13,18H,10-12,20H2,1-2H3
InChIKeyFIHMVCJGJKUMDH-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.17
Rot. Bonds5

About 7-amino-2-benzyl-4-[2-(dimethylamino)ethyl]-1,4-benzoxazin-3-one

7-amino-2-benzyl-4-[2-(dimethylamino)ethyl]-1,4-benzoxazin-3-one (PubChem CID 82229388) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 7-amino-2-benzyl-4-[2-(dimethylamino)ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-2-benzyl-4-[2-(dimethylamino)ethyl]-1,4-benzoxazin-3-one
PubChem CID82229388
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name7-amino-2-benzyl-4-[2-(dimethylamino)ethyl]-1,4-benzoxazin-3-one
SMILESCN(C)CCN1C(=O)C(Cc2ccccc2)Oc2cc(N)ccc21
InChIInChI=1S/C19H23N3O2/c1-21(2)10-11-22-16-9-8-15(20)13-17(16)24-18(19(22)23)12-14-6-4-3-5-7-14/h3-9,13,18H,10-12,20H2,1-2H3
InChIKeyFIHMVCJGJKUMDH-UHFFFAOYSA-N
XLogP2.17
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.17
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-butyl-2-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 82229031
7-amino-4-methyl-2-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82229214
2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025758
2-[4-[2-(dimethylamino)ethyl]-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025800
7-amino-4-[2-(diethylamino)ethyl]-2-methyl-1,4-benzoxazin-3-one
CID 62987546
6-amino-2-[(3,4-dimethylphenyl)methyl]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 82229315
7-(aminomethyl)-4-[3-(dimethylamino)propyl]-2-ethyl-1,4-benzoxazin-3-one
CID 82338672
7-amino-2-ethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82019360
3-(2-aminoethyl)-5-benzyl-1,3-oxazolidine-2,4-dione
CID 45156479
2-benzyl-4-methyl-6-nitro-1,4-benzoxazin-3-one
CID 14423997
6-amino-2-ethyl-4-(2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82019372
7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one
CID 83155673

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-benzyl-4-[2-(dimethylamino)ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-2-benzyl-4-[2-(dimethylamino)ethyl]-1,4-benzoxazin-3-one (CID 82229388) is 7-amino-2-benzyl-4-[2-(dimethylamino)ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-2-benzyl-4-[2-(dimethylamino)ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-2-benzyl-4-[2-(dimethylamino)ethyl]-1,4-benzoxazin-3-one is CN(C)CCN1C(=O)C(Cc2ccccc2)Oc2cc(N)ccc21.
What is the InChIKey of 7-amino-2-benzyl-4-[2-(dimethylamino)ethyl]-1,4-benzoxazin-3-one?
The InChIKey is FIHMVCJGJKUMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-21(2)10-11-22-16-9-8-15(20)13-17(16)24-18(19(22)23)12-14-6-4-3-5-7-14/h3-9,13,18H,10-12,20H2,1-2H3.
What are the key properties of 7-amino-2-benzyl-4-[2-(dimethylamino)ethyl]-1,4-benzoxazin-3-one?
7-amino-2-benzyl-4-[2-(dimethylamino)ethyl]-1,4-benzoxazin-3-one has a molecular weight of 325.41 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-benzyl-4-[2-(dimethylamino)ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 82229388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).