2-[4-[[3-(3-methoxyanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]phenoxy]ethanol

C22H25N3O4 — CID 92600090

IUPAC2-[4-[[3-(3-methoxyanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]phenoxy]ethanol
SMILESCOc1cccc(Nc2noc3c2CN(Cc2ccc(OCCO)cc2)CC3)c1
InChIInChI=1S/C22H25N3O4/c1-27-19-4-2-3-17(13-19)23-22-20-15-25(10-9-21(20)29-24-22)14-16-5-7-18(8-6-16)28-12-11-26/h2-8,13,26H,9-12,14-15H2,1H3,(H,23,24)
InChIKeyHCJDESJEGIJPTC-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.36
Rot. Bonds8

About 2-[4-[[3-(3-methoxyanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]phenoxy]ethanol

2-[4-[[3-(3-methoxyanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]phenoxy]ethanol (PubChem CID 92600090) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[4-[[3-(3-methoxyanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[[3-(3-methoxyanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]phenoxy]ethanol
PubChem CID92600090
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name2-[4-[[3-(3-methoxyanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]phenoxy]ethanol
SMILESCOc1cccc(Nc2noc3c2CN(Cc2ccc(OCCO)cc2)CC3)c1
InChIInChI=1S/C22H25N3O4/c1-27-19-4-2-3-17(13-19)23-22-20-15-25(10-9-21(20)29-24-22)14-16-5-7-18(8-6-16)28-12-11-26/h2-8,13,26H,9-12,14-15H2,1H3,(H,23,24)
InChIKeyHCJDESJEGIJPTC-UHFFFAOYSA-N
XLogP3.36
TPSA79.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[[3-(3-fluoroanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]phenyl]acetamide
CID 95813211
N-(3-fluorophenyl)-5-[(2-methoxy-4-methylphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-amine
CID 92556298
N-(3-fluorophenyl)-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-amine
CID 110239650
5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(3-methoxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 25278315
1-[4-[[3-(3-methoxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]thiophen-2-yl]ethanone
CID 29002553
N-(3-methoxyphenyl)-6-[(4-propan-2-yloxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 146059804
3-(3,4-difluorophenyl)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 16677690
2-methoxy-1-[3-[3-(trifluoromethyl)anilino]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone
CID 92610851
6-[(3,4-dimethoxyphenyl)methyl]-N-(3-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 20960315
6-[(3,4-difluorophenyl)methyl]-N-(3-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 46345905
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-methoxyphenyl)methylideneamino]benzamide
CID 1249248
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110592596

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(3-methoxyanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]phenoxy]ethanol?
The IUPAC name of 2-[4-[[3-(3-methoxyanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]phenoxy]ethanol (CID 92600090) is 2-[4-[[3-(3-methoxyanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[[3-(3-methoxyanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[[3-(3-methoxyanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]phenoxy]ethanol is COc1cccc(Nc2noc3c2CN(Cc2ccc(OCCO)cc2)CC3)c1.
What is the InChIKey of 2-[4-[[3-(3-methoxyanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]phenoxy]ethanol?
The InChIKey is HCJDESJEGIJPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-27-19-4-2-3-17(13-19)23-22-20-15-25(10-9-21(20)29-24-22)14-16-5-7-18(8-6-16)28-12-11-26/h2-8,13,26H,9-12,14-15H2,1H3,(H,23,24).
What are the key properties of 2-[4-[[3-(3-methoxyanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]phenoxy]ethanol?
2-[4-[[3-(3-methoxyanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]phenoxy]ethanol has a molecular weight of 395.46 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(3-methoxyanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 92600090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).