dimethyl 3-[2-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C22H29N3O7 — CID 168632827

IUPACdimethyl 3-[2-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)NCCCN2CCOCC2)COC1
InChIInChI=1S/C22H29N3O7/c1-29-21(27)17-14-32-15-25(19(17)22(28)30-2)18-7-4-3-6-16(18)20(26)23-8-5-9-24-10-12-31-13-11-24/h3-4,6-7H,5,8-15H2,1-2H3,(H,23,26)
InChIKeyMPHXZFSRDOHZDY-UHFFFAOYSA-N
MW447.49 g/mol
LogP0.53
Rot. Bonds8

About dimethyl 3-[2-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[2-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632827) has the molecular formula C22H29N3O7 and a molecular weight of 447.49 g/mol. Its IUPAC name is dimethyl 3-[2-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632827
Molecular FormulaC22H29N3O7
Molecular Weight447.49 g/mol
Exact Mass447.20
IUPAC Namedimethyl 3-[2-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)NCCCN2CCOCC2)COC1
InChIInChI=1S/C22H29N3O7/c1-29-21(27)17-14-32-15-25(19(17)22(28)30-2)18-7-4-3-6-16(18)20(26)23-8-5-9-24-10-12-31-13-11-24/h3-4,6-7H,5,8-15H2,1-2H3,(H,23,26)
InChIKeyMPHXZFSRDOHZDY-UHFFFAOYSA-N
XLogP0.53
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-[2-(methylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635834
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid
CID 168601308
dimethyl 3-[2-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633245
dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632752
dimethyl 3-[2-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634651
N-(3-morpholin-4-ylpropyl)-2-propan-2-ylbenzamide
CID 143519809
dimethyl 3-[2-[(3,4-dimethoxyphenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635835
methyl 3-(3-morpholin-4-ylpropylcarbamoyl)benzoate
CID 108786662
3-methoxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide
CID 17462757
3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-(3,5-dimethylanilino)benzoic acid
CID 168636207
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-bromobenzoic acid
CID 168636087
dimethyl 3-[2-(methoxymethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632531

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632827) is dimethyl 3-[2-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)NCCCN2CCOCC2)COC1.
What is the InChIKey of dimethyl 3-[2-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is MPHXZFSRDOHZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O7/c1-29-21(27)17-14-32-15-25(19(17)22(28)30-2)18-7-4-3-6-16(18)20(26)23-8-5-9-24-10-12-31-13-11-24/h3-4,6-7H,5,8-15H2,1-2H3,(H,23,26).
What are the key properties of dimethyl 3-[2-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 447.49 g/mol, XLogP of 0.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).