methyl 4-[(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoate

C17H18N2O3 — CID 82345508

IUPACmethyl 4-[(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCOc3cccc(N)c32)cc1
InChIInChI=1S/C17H18N2O3/c1-21-17(20)13-7-5-12(6-8-13)11-19-9-10-22-15-4-2-3-14(18)16(15)19/h2-8H,9-11,18H2,1H3
InChIKeyWZXQYOWSCPXNOH-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.45
Rot. Bonds3

About methyl 4-[(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoate

methyl 4-[(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoate (PubChem CID 82345508) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 4-[(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoate
PubChem CID82345508
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namemethyl 4-[(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCOc3cccc(N)c32)cc1
InChIInChI=1S/C17H18N2O3/c1-21-17(20)13-7-5-12(6-8-13)11-19-9-10-22-15-4-2-3-14(18)16(15)19/h2-8H,9-11,18H2,1H3
InChIKeyWZXQYOWSCPXNOH-UHFFFAOYSA-N
XLogP2.45
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)butanoate
CID 82345571
4-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-5-amine
CID 82345565
methyl 4-[1-[[4-[(4-methylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
CID 135261121
4-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-5-amine
CID 82345504
methyl 4-[(1S)-1-[[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
CID 126498255
methyl 4-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,3-thiazol-2-yl]benzoate
CID 71881274
methyl 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)furan-2-carboxylate
CID 33449348
methyl 4-[1-[[4-(naphthalen-2-ylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
CID 135261214
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate
CID 28942654
4-prop-2-ynyl-2,3-dihydro-1,4-benzoxazin-5-amine
CID 82345572
2-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 82345461

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoate (CID 82345508) is methyl 4-[(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoate is COC(=O)c1ccc(CN2CCOc3cccc(N)c32)cc1.
What is the InChIKey of methyl 4-[(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoate?
The InChIKey is WZXQYOWSCPXNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-21-17(20)13-7-5-12(6-8-13)11-19-9-10-22-15-4-2-3-14(18)16(15)19/h2-8H,9-11,18H2,1H3.
What are the key properties of methyl 4-[(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoate?
methyl 4-[(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoate has a molecular weight of 298.34 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoate is sourced from PubChem (CID 82345508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).