3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzamide

C25H29N3O4 — CID 41042430

IUPAC3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzamide
SMILESCCN1C[C@@H](CN(C)C(=O)c2cccc(OCc3c(C)noc3C)c2)Oc2ccccc21
InChIInChI=1S/C25H29N3O4/c1-5-28-15-21(31-24-12-7-6-11-23(24)28)14-27(4)25(29)19-9-8-10-20(13-19)30-16-22-17(2)26-32-18(22)3/h6-13,21H,5,14-16H2,1-4H3/t21-/m1/s1
InChIKeyANOWFUAHDXBRLK-OAQYLSRUSA-N
MW435.52 g/mol
LogP4.23
Rot. Bonds7

About 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzamide

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzamide (PubChem CID 41042430) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzamide
PubChem CID41042430
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzamide
SMILESCCN1C[C@@H](CN(C)C(=O)c2cccc(OCc3c(C)noc3C)c2)Oc2ccccc21
InChIInChI=1S/C25H29N3O4/c1-5-28-15-21(31-24-12-7-6-11-23(24)28)14-27(4)25(29)19-9-8-10-20(13-19)30-16-22-17(2)26-32-18(22)3/h6-13,21H,5,14-16H2,1-4H3/t21-/m1/s1
InChIKeyANOWFUAHDXBRLK-OAQYLSRUSA-N
XLogP4.23
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methylacetamide
CID 47011864
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylacetamide
CID 94797770
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-methylsulfonylbenzamide
CID 52517187
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-3-methylsulfonylbenzamide
CID 51239164
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-methyl-N-(1-phenylethyl)benzamide
CID 51188159
3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide
CID 24551459
N-benzyl-N-cyclopropyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 46540368
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 9437481
N-[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-2-oxoethyl]-3-methylbenzamide
CID 46656096
N-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-methylbenzamide
CID 31238590
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-ethyl-N-(4-fluorophenyl)benzamide
CID 51198625
4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide
CID 40939810

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzamide (CID 41042430) is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzamide is CCN1C[C@@H](CN(C)C(=O)c2cccc(OCc3c(C)noc3C)c2)Oc2ccccc21.
What is the InChIKey of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzamide?
The InChIKey is ANOWFUAHDXBRLK-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-5-28-15-21(31-24-12-7-6-11-23(24)28)14-27(4)25(29)19-9-8-10-20(13-19)30-16-22-17(2)26-32-18(22)3/h6-13,21H,5,14-16H2,1-4H3/t21-/m1/s1.
What are the key properties of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzamide?
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzamide has a molecular weight of 435.52 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 41042430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).