dimethylcarbamoyl 4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate

C20H22N2O5 — CID 145271092

IUPACdimethylcarbamoyl 4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate
SMILESCOc1ccc(CN2CCOc3ccc(C(=O)OC(=O)N(C)C)cc32)cc1
InChIInChI=1S/C20H22N2O5/c1-21(2)20(24)27-19(23)15-6-9-18-17(12-15)22(10-11-26-18)13-14-4-7-16(25-3)8-5-14/h4-9,12H,10-11,13H2,1-3H3
InChIKeyRJNOJLKCUFBTFN-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.93
Rot. Bonds4

About dimethylcarbamoyl 4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate

dimethylcarbamoyl 4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate (PubChem CID 145271092) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is dimethylcarbamoyl 4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namedimethylcarbamoyl 4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate
PubChem CID145271092
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namedimethylcarbamoyl 4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate
SMILESCOc1ccc(CN2CCOc3ccc(C(=O)OC(=O)N(C)C)cc32)cc1
InChIInChI=1S/C20H22N2O5/c1-21(2)20(24)27-19(23)15-6-9-18-17(12-15)22(10-11-26-18)13-14-4-7-16(25-3)8-5-14/h4-9,12H,10-11,13H2,1-3H3
InChIKeyRJNOJLKCUFBTFN-UHFFFAOYSA-N
XLogP2.93
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-bromo-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 68788129
methyl 2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate
CID 126645543
4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 18416167
1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)propan-2-ol
CID 117236081
methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645833
1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-methoxyphenyl)propan-1-one
CID 110737770
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 100729262
N-hydroxy-4-[(4-methoxyphenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 126645975
4-[(1-ethylpyrazol-4-yl)methyl]-6-methoxy-2,3-dihydro-1,4-benzoxazine
CID 75508160
[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]methanol
CID 82057953
2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
CID 82340103
(4-methoxyphenyl)-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110639161

Frequently Asked Questions

What is the IUPAC name of dimethylcarbamoyl 4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
The IUPAC name of dimethylcarbamoyl 4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate (CID 145271092) is dimethylcarbamoyl 4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for dimethylcarbamoyl 4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for dimethylcarbamoyl 4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate is COc1ccc(CN2CCOc3ccc(C(=O)OC(=O)N(C)C)cc32)cc1.
What is the InChIKey of dimethylcarbamoyl 4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
The InChIKey is RJNOJLKCUFBTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-21(2)20(24)27-19(23)15-6-9-18-17(12-15)22(10-11-26-18)13-14-4-7-16(25-3)8-5-14/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of dimethylcarbamoyl 4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
dimethylcarbamoyl 4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylcarbamoyl 4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 145271092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).