2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone

C22H35N3O2 — CID 95216348

IUPAC2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone
SMILESCC[C@H](C)c1ccccc1OCC(=O)N1CCC2(CC1)CN(C)CCN2C
InChIInChI=1S/C22H35N3O2/c1-5-18(2)19-8-6-7-9-20(19)27-16-21(26)25-12-10-22(11-13-25)17-23(3)14-15-24(22)4/h6-9,18H,5,10-17H2,1-4H3/t18-/m0/s1
InChIKeyDYYOJWHKOUUBBM-SFHVURJKSA-N
MW373.54 g/mol
LogP2.82
Rot. Bonds5

About 2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone

2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone (PubChem CID 95216348) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone.

Molecular Properties

Compound Name2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone
PubChem CID95216348
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone
SMILESCC[C@H](C)c1ccccc1OCC(=O)N1CCC2(CC1)CN(C)CCN2C
InChIInChI=1S/C22H35N3O2/c1-5-18(2)19-8-6-7-9-20(19)27-16-21(26)25-12-10-22(11-13-25)17-23(3)14-15-24(22)4/h6-9,18H,5,10-17H2,1-4H3/t18-/m0/s1
InChIKeyDYYOJWHKOUUBBM-SFHVURJKSA-N
XLogP2.82
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-butan-2-ylphenoxy)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone
CID 56754034
2-(2-butan-2-ylphenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 154743326
2-[2-(1-hydroxypropyl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 43503608
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 103726740
1-(4-acetylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 112977426
(2-butoxyphenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone
CID 56747964
2-[4-[2-(2-butan-2-ylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86891172
2-[(3R)-1-[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]pyrrolidin-3-yl]oxyacetamide
CID 95788402
2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 41293810
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-butan-2-ylphenoxy)ethanone
CID 122147702
2-(2-butan-2-ylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119579471
1-[(3S)-3-aminopiperidin-1-yl]-2-[2-[(2S)-butan-2-yl]phenoxy]ethanone
CID 124628217

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone?
The IUPAC name of 2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone (CID 95216348) is 2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone.
What is the SMILES notation for 2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone?
The canonical SMILES for 2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone is CC[C@H](C)c1ccccc1OCC(=O)N1CCC2(CC1)CN(C)CCN2C.
What is the InChIKey of 2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone?
The InChIKey is DYYOJWHKOUUBBM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-5-18(2)19-8-6-7-9-20(19)27-16-21(26)25-12-10-22(11-13-25)17-23(3)14-15-24(22)4/h6-9,18H,5,10-17H2,1-4H3/t18-/m0/s1.
What are the key properties of 2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone?
2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone has a molecular weight of 373.54 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone is sourced from PubChem (CID 95216348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).