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

C21H24N2O5 — CID 126645543

IUPACmethyl 2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1ccc(OC)cc1)CC(C(=O)N(C)C)O2
InChIInChI=1S/C21H24N2O5/c1-22(2)20(24)19-13-23(12-14-5-8-16(26-3)9-6-14)17-11-15(21(25)27-4)7-10-18(17)28-19/h5-11,19H,12-13H2,1-4H3
InChIKeyXBIUJBFZTPWLLK-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.34
Rot. Bonds5

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

methyl 2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate (PubChem CID 126645543) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is methyl 2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate
PubChem CID126645543
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Namemethyl 2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1ccc(OC)cc1)CC(C(=O)N(C)C)O2
InChIInChI=1S/C21H24N2O5/c1-22(2)20(24)19-13-23(12-14-5-8-16(26-3)9-6-14)17-11-15(21(25)27-4)7-10-18(17)28-19/h5-11,19H,12-13H2,1-4H3
InChIKeyXBIUJBFZTPWLLK-UHFFFAOYSA-N
XLogP2.34
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethylcarbamoyl 4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate
CID 145271092
methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645833
(2R)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 118124141
methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate
CID 58243740
(2S)-N,N-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94032420
3-[(6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzamide
CID 71869566
4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 126645265
methyl 1-[(4-methoxyphenyl)methyl]indazole-5-carboxylate
CID 58244225
3-benzyl-5-[1-(4-methoxyphenyl)ethenyl]-1,3-oxazolidin-2-one
CID 102222629
(2R)-4-[(2S)-2-(4-methoxyphenoxy)propanoyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30257241
methyl 2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate
CID 126677837
4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 59367840

Frequently Asked Questions

What is the IUPAC name of methyl 2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate (CID 126645543) is methyl 2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate is COC(=O)c1ccc2c(c1)N(Cc1ccc(OC)cc1)CC(C(=O)N(C)C)O2.
What is the InChIKey of methyl 2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
The InChIKey is XBIUJBFZTPWLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-22(2)20(24)19-13-23(12-14-5-8-16(26-3)9-6-14)17-11-15(21(25)27-4)7-10-18(17)28-19/h5-11,19H,12-13H2,1-4H3.
What are the key properties of methyl 2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
methyl 2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 126645543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).