1-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]pentan-3-one

C23H36N2O3 — CID 142313725

IUPAC1-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]pentan-3-one
SMILESCCC(=O)CCOCCc1cccc(CCN2CCC3(CC2)CNCCO3)c1
InChIInChI=1S/C23H36N2O3/c1-2-22(26)8-16-27-15-7-21-5-3-4-20(18-21)6-12-25-13-9-23(10-14-25)19-24-11-17-28-23/h3-5,18,24H,2,6-17,19H2,1H3
InChIKeyLQDASSCHAKICHR-UHFFFAOYSA-N
MW388.55 g/mol
LogP2.61
Rot. Bonds10

About 1-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]pentan-3-one

1-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]pentan-3-one (PubChem CID 142313725) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is 1-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]pentan-3-one.

Molecular Properties

Compound Name1-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]pentan-3-one
PubChem CID142313725
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Name1-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]pentan-3-one
SMILESCCC(=O)CCOCCc1cccc(CCN2CCC3(CC2)CNCCO3)c1
InChIInChI=1S/C23H36N2O3/c1-2-22(26)8-16-27-15-7-21-5-3-4-20(18-21)6-12-25-13-9-23(10-14-25)19-24-11-17-28-23/h3-5,18,24H,2,6-17,19H2,1H3
InChIKeyLQDASSCHAKICHR-UHFFFAOYSA-N
XLogP2.61
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-((2,2-Dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl)phenyl)ethanol
CID 57989091
2-(3-(1-Oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)phenyl)ethanol
CID 57989385
4-[2-[4-[(2-Phenylphenyl)methyl]piperidin-4-yl]oxyethyl]morpholine
CID 68853758
11-Phenyl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 70872780
4-[(2-Phenylphenyl)methyl]-4-(2-piperidin-1-ylethoxy)piperidine
CID 90888240
2-[4-[2-(1-Oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethanol
CID 141294748
N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide
CID 142313481
3-[2-[3-[2-(1-Oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoic acid
CID 142313625
Tert-butyl 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate
CID 142313723
N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide;ethane
CID 142313752
2-[3-[2-(1-Oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethanol
CID 152142694
CID 173751529
CID 173751529

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]pentan-3-one?
The IUPAC name of 1-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]pentan-3-one (CID 142313725) is 1-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]pentan-3-one.
What is the SMILES notation for 1-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]pentan-3-one?
The canonical SMILES for 1-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]pentan-3-one is CCC(=O)CCOCCc1cccc(CCN2CCC3(CC2)CNCCO3)c1.
What is the InChIKey of 1-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]pentan-3-one?
The InChIKey is LQDASSCHAKICHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O3/c1-2-22(26)8-16-27-15-7-21-5-3-4-20(18-21)6-12-25-13-9-23(10-14-25)19-24-11-17-28-23/h3-5,18,24H,2,6-17,19H2,1H3.
What are the key properties of 1-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]pentan-3-one?
1-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]pentan-3-one has a molecular weight of 388.55 g/mol, XLogP of 2.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]pentan-3-one is sourced from PubChem (CID 142313725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).