N-benzyl-3-[2-(dimethylamino)ethoxymethyl]-N,3-dimethyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide

C23H31N3O3 — CID 178026567

IUPACN-benzyl-3-[2-(dimethylamino)ethoxymethyl]-N,3-dimethyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCN(C)CCOCC1(C)COc2ccc(C(=O)N(C)Cc3ccccc3)cc2N1
InChIInChI=1S/C23H31N3O3/c1-23(16-28-13-12-25(2)3)17-29-21-11-10-19(14-20(21)24-23)22(27)26(4)15-18-8-6-5-7-9-18/h5-11,14,24H,12-13,15-17H2,1-4H3
InChIKeyANXYZUILGNGYQM-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.10
Rot. Bonds8

About N-benzyl-3-[2-(dimethylamino)ethoxymethyl]-N,3-dimethyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide

N-benzyl-3-[2-(dimethylamino)ethoxymethyl]-N,3-dimethyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 178026567) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-benzyl-3-[2-(dimethylamino)ethoxymethyl]-N,3-dimethyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[2-(dimethylamino)ethoxymethyl]-N,3-dimethyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID178026567
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC NameN-benzyl-3-[2-(dimethylamino)ethoxymethyl]-N,3-dimethyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCN(C)CCOCC1(C)COc2ccc(C(=O)N(C)Cc3ccccc3)cc2N1
InChIInChI=1S/C23H31N3O3/c1-23(16-28-13-12-25(2)3)17-29-21-11-10-19(14-20(21)24-23)22(27)26(4)15-18-8-6-5-7-9-18/h5-11,14,24H,12-13,15-17H2,1-4H3
InChIKeyANXYZUILGNGYQM-UHFFFAOYSA-N
XLogP3.10
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134807638
3-[(benzylamino)methyl]-N,3-dimethyl-N-phenyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134805094
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 788859
N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134807631
3-methyl-3-(phenoxymethyl)-N-(pyrazin-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134804885
N-[(3-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 17403166
N-benzyl-4-fluoro-N-methylbenzamide
CID 669229
N-benzyl-N-methyl-3-(2-phenylethoxy)benzamide
CID 17134261
4-amino-N-benzyl-3-methoxy-N-methylbenzamide
CID 104782312
N-benzyl-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 110682780
N-benzyl-N-methyl-2H-benzotriazole-5-carboxamide
CID 25341525
N-methyl-N-(2-phenylmethoxyethyl)-1H-indole-6-carboxamide
CID 166216963

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[2-(dimethylamino)ethoxymethyl]-N,3-dimethyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-benzyl-3-[2-(dimethylamino)ethoxymethyl]-N,3-dimethyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide (CID 178026567) is N-benzyl-3-[2-(dimethylamino)ethoxymethyl]-N,3-dimethyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-benzyl-3-[2-(dimethylamino)ethoxymethyl]-N,3-dimethyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-benzyl-3-[2-(dimethylamino)ethoxymethyl]-N,3-dimethyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide is CN(C)CCOCC1(C)COc2ccc(C(=O)N(C)Cc3ccccc3)cc2N1.
What is the InChIKey of N-benzyl-3-[2-(dimethylamino)ethoxymethyl]-N,3-dimethyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is ANXYZUILGNGYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-23(16-28-13-12-25(2)3)17-29-21-11-10-19(14-20(21)24-23)22(27)26(4)15-18-8-6-5-7-9-18/h5-11,14,24H,12-13,15-17H2,1-4H3.
What are the key properties of N-benzyl-3-[2-(dimethylamino)ethoxymethyl]-N,3-dimethyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
N-benzyl-3-[2-(dimethylamino)ethoxymethyl]-N,3-dimethyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[2-(dimethylamino)ethoxymethyl]-N,3-dimethyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 178026567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).