[3-[(benzylamino)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone

C21H25N3O3 — CID 134810493

IUPAC[3-[(benzylamino)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone
SMILESCC1(CNCc2ccccc2)COc2ccc(C(=O)N3CC(O)C3)cc2N1
InChIInChI=1S/C21H25N3O3/c1-21(13-22-10-15-5-3-2-4-6-15)14-27-19-8-7-16(9-18(19)23-21)20(26)24-11-17(25)12-24/h2-9,17,22-23,25H,10-14H2,1H3
InChIKeyIZAOUXJUJLNSBA-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.86
Rot. Bonds5

About [3-[(benzylamino)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone

[3-[(benzylamino)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 134810493) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is [3-[(benzylamino)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[(benzylamino)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone
PubChem CID134810493
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name[3-[(benzylamino)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone
SMILESCC1(CNCc2ccccc2)COc2ccc(C(=O)N3CC(O)C3)cc2N1
InChIInChI=1S/C21H25N3O3/c1-21(13-22-10-15-5-3-2-4-6-15)14-27-19-8-7-16(9-18(19)23-21)20(26)24-11-17(25)12-24/h2-9,17,22-23,25H,10-14H2,1H3
InChIKeyIZAOUXJUJLNSBA-UHFFFAOYSA-N
XLogP1.86
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(benzylamino)methyl]-N,3-dimethyl-N-phenyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134805094
N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134807631
N-[2-(dimethylamino)ethyl]-N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134807638
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
3-[[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]methyl]benzoic acid
CID 122030703
1-(1,3-benzodioxole-5-carbonyl)-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide
CID 90512780
N-[(3-fluorophenyl)methyl]-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134805801
N-[3-(3-hydroxyazetidine-1-carbonyl)phenyl]acetamide
CID 55178587
1,3-benzodioxol-5-yl-(2-benzyl-6-methylmorpholin-4-yl)methanone
CID 110644171
1-benzyl-3-[3-(2-methylmorpholine-4-carbonyl)phenyl]urea
CID 110605020
[4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 34281724
4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 1450828

Frequently Asked Questions

What is the IUPAC name of [3-[(benzylamino)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of [3-[(benzylamino)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone (CID 134810493) is [3-[(benzylamino)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for [3-[(benzylamino)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for [3-[(benzylamino)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone is CC1(CNCc2ccccc2)COc2ccc(C(=O)N3CC(O)C3)cc2N1.
What is the InChIKey of [3-[(benzylamino)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone?
The InChIKey is IZAOUXJUJLNSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-21(13-22-10-15-5-3-2-4-6-15)14-27-19-8-7-16(9-18(19)23-21)20(26)24-11-17(25)12-24/h2-9,17,22-23,25H,10-14H2,1H3.
What are the key properties of [3-[(benzylamino)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone?
[3-[(benzylamino)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 367.45 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(benzylamino)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 134810493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).