[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone

C21H26ClN3O4 — CID 45197907

IUPAC[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
SMILESCCN1CCC2(CCN(C(=O)c3cc(COc4ccc(OC)cc4Cl)on3)C2)C1
InChIInChI=1S/C21H26ClN3O4/c1-3-24-8-6-21(13-24)7-9-25(14-21)20(26)18-11-16(29-23-18)12-28-19-5-4-15(27-2)10-17(19)22/h4-5,10-11H,3,6-9,12-14H2,1-2H3
InChIKeyWFKGSRXNBDAVLQ-UHFFFAOYSA-N
MW419.91 g/mol
LogP3.47
Rot. Bonds6

About [5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone

[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone (PubChem CID 45197907) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is [5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone.

Molecular Properties

Compound Name[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
PubChem CID45197907
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Name[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
SMILESCCN1CCC2(CCN(C(=O)c3cc(COc4ccc(OC)cc4Cl)on3)C2)C1
InChIInChI=1S/C21H26ClN3O4/c1-3-24-8-6-21(13-24)7-9-25(14-21)20(26)18-11-16(29-23-18)12-28-19-5-4-15(27-2)10-17(19)22/h4-5,10-11H,3,6-9,12-14H2,1-2H3
InChIKeyWFKGSRXNBDAVLQ-UHFFFAOYSA-N
XLogP3.47
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone with MolForge

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Related Compounds

5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 56751364
(2,5-dimethoxyphenyl)-[2-(5-methyl-1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3852997
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 24819558
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-ethyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 42288730
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 29151221
[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3R)-3-(methoxymethyl)piperidin-1-yl]methanone
CID 26315353
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(2S)-1-pyridin-2-ylpropan-2-yl]-1,2-oxazole-3-carboxamide
CID 42101315
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 24817067
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-N-(pyrazin-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 24794306
[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 25369632
[5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone
CID 25285402
[4-(2-chlorophenyl)piperazin-1-yl]-[5-[(2,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 42147594

Frequently Asked Questions

What is the IUPAC name of [5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone?
The IUPAC name of [5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone (CID 45197907) is [5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone.
What is the SMILES notation for [5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone?
The canonical SMILES for [5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone is CCN1CCC2(CCN(C(=O)c3cc(COc4ccc(OC)cc4Cl)on3)C2)C1.
What is the InChIKey of [5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone?
The InChIKey is WFKGSRXNBDAVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4/c1-3-24-8-6-21(13-24)7-9-25(14-21)20(26)18-11-16(29-23-18)12-28-19-5-4-15(27-2)10-17(19)22/h4-5,10-11H,3,6-9,12-14H2,1-2H3.
What are the key properties of [5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone?
[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone has a molecular weight of 419.91 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone is sourced from PubChem (CID 45197907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).