3-[(benzylamino)methyl]-N,3-dimethyl-N-phenyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide

C25H27N3O2 — CID 134805094

IUPAC3-[(benzylamino)methyl]-N,3-dimethyl-N-phenyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)NC(C)(CNCc1ccccc1)CO2)c1ccccc1
InChIInChI=1S/C25H27N3O2/c1-25(17-26-16-19-9-5-3-6-10-19)18-30-23-14-13-20(15-22(23)27-25)24(29)28(2)21-11-7-4-8-12-21/h3-15,26-27H,16-18H2,1-2H3
InChIKeyQVGDAQRBPYKPFB-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.32
Rot. Bonds6

About 3-[(benzylamino)methyl]-N,3-dimethyl-N-phenyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide

3-[(benzylamino)methyl]-N,3-dimethyl-N-phenyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 134805094) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[(benzylamino)methyl]-N,3-dimethyl-N-phenyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name3-[(benzylamino)methyl]-N,3-dimethyl-N-phenyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID134805094
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name3-[(benzylamino)methyl]-N,3-dimethyl-N-phenyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)NC(C)(CNCc1ccccc1)CO2)c1ccccc1
InChIInChI=1S/C25H27N3O2/c1-25(17-26-16-19-9-5-3-6-10-19)18-30-23-14-13-20(15-22(23)27-25)24(29)28(2)21-11-7-4-8-12-21/h3-15,26-27H,16-18H2,1-2H3
InChIKeyQVGDAQRBPYKPFB-UHFFFAOYSA-N
XLogP4.32
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(benzylamino)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 134810493
N-[2-(dimethylamino)ethyl]-N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134807638
N-benzyl-3-[2-(dimethylamino)ethoxymethyl]-N,3-dimethyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 178026567
N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134807631
N,3,3-trimethyl-2-oxo-N-phenyl-1H-indole-5-carboxamide
CID 110700546
3-(anilinomethyl)-N-(3,4-dimethoxyphenyl)-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134807111
3-methyl-3-(phenoxymethyl)-N-(pyrazin-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134804885
5-(benzylamino)-N-methyl-N-phenylpyridine-3-carboxamide
CID 109231849
2-(benzylamino)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82261178
2-(1,3-benzodioxol-5-ylmethylamino)-N-methyl-N-phenylpyridine-4-carboxamide
CID 109171446
N-[(3-fluorophenyl)methyl]-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134805801
N-methyl-N-phenyl-4-propylbenzamide
CID 47719630

Frequently Asked Questions

What is the IUPAC name of 3-[(benzylamino)methyl]-N,3-dimethyl-N-phenyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 3-[(benzylamino)methyl]-N,3-dimethyl-N-phenyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide (CID 134805094) is 3-[(benzylamino)methyl]-N,3-dimethyl-N-phenyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 3-[(benzylamino)methyl]-N,3-dimethyl-N-phenyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 3-[(benzylamino)methyl]-N,3-dimethyl-N-phenyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide is CN(C(=O)c1ccc2c(c1)NC(C)(CNCc1ccccc1)CO2)c1ccccc1.
What is the InChIKey of 3-[(benzylamino)methyl]-N,3-dimethyl-N-phenyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is QVGDAQRBPYKPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-25(17-26-16-19-9-5-3-6-10-19)18-30-23-14-13-20(15-22(23)27-25)24(29)28(2)21-11-7-4-8-12-21/h3-15,26-27H,16-18H2,1-2H3.
What are the key properties of 3-[(benzylamino)methyl]-N,3-dimethyl-N-phenyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
3-[(benzylamino)methyl]-N,3-dimethyl-N-phenyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(benzylamino)methyl]-N,3-dimethyl-N-phenyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 134805094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).