3-[2-(4-chloro-2-methylphenoxy)propanoyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one

C19H25ClN2O4 — CID 154822757

IUPAC3-[2-(4-chloro-2-methylphenoxy)propanoyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
SMILESCc1cc(Cl)ccc1OC(C)C(=O)N1CCC2(CC1)CNC(=O)CCO2
InChIInChI=1S/C19H25ClN2O4/c1-13-11-15(20)3-4-16(13)26-14(2)18(24)22-8-6-19(7-9-22)12-21-17(23)5-10-25-19/h3-4,11,14H,5-10,12H2,1-2H3,(H,21,23)
InChIKeyGPPGTKPSBFFUDG-UHFFFAOYSA-N
MW380.87 g/mol
LogP2.31
Rot. Bonds3

About 3-[2-(4-chloro-2-methylphenoxy)propanoyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one

3-[2-(4-chloro-2-methylphenoxy)propanoyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one (PubChem CID 154822757) has the molecular formula C19H25ClN2O4 and a molecular weight of 380.87 g/mol. Its IUPAC name is 3-[2-(4-chloro-2-methylphenoxy)propanoyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one.

Molecular Properties

Compound Name3-[2-(4-chloro-2-methylphenoxy)propanoyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
PubChem CID154822757
Molecular FormulaC19H25ClN2O4
Molecular Weight380.87 g/mol
Exact Mass380.15
IUPAC Name3-[2-(4-chloro-2-methylphenoxy)propanoyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
SMILESCc1cc(Cl)ccc1OC(C)C(=O)N1CCC2(CC1)CNC(=O)CCO2
InChIInChI=1S/C19H25ClN2O4/c1-13-11-15(20)3-4-16(13)26-14(2)18(24)22-8-6-19(7-9-22)12-21-17(23)5-10-25-19/h3-4,11,14H,5-10,12H2,1-2H3,(H,21,23)
InChIKeyGPPGTKPSBFFUDG-UHFFFAOYSA-N
XLogP2.31
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-(4-chloro-2-methylphenoxy)propanoyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one with MolForge

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Related Compounds

2-(4-chloro-2-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391831
(2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 31868158
1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021434
2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55340400
2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 3393677
(2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220793
(2R)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220794
2-(4-chloro-2-methylphenoxy)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 2970851
(2S)-2-(4-chloro-2-methylphenoxy)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 7346685
2-(4-chloro-2-methylphenoxy)-1-(3-hydroxypiperidin-1-yl)propan-1-one
CID 43390775
2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103727134
2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid
CID 129003108

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-2-methylphenoxy)propanoyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
The IUPAC name of 3-[2-(4-chloro-2-methylphenoxy)propanoyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one (CID 154822757) is 3-[2-(4-chloro-2-methylphenoxy)propanoyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one.
What is the SMILES notation for 3-[2-(4-chloro-2-methylphenoxy)propanoyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
The canonical SMILES for 3-[2-(4-chloro-2-methylphenoxy)propanoyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one is Cc1cc(Cl)ccc1OC(C)C(=O)N1CCC2(CC1)CNC(=O)CCO2.
What is the InChIKey of 3-[2-(4-chloro-2-methylphenoxy)propanoyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
The InChIKey is GPPGTKPSBFFUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O4/c1-13-11-15(20)3-4-16(13)26-14(2)18(24)22-8-6-19(7-9-22)12-21-17(23)5-10-25-19/h3-4,11,14H,5-10,12H2,1-2H3,(H,21,23).
What are the key properties of 3-[2-(4-chloro-2-methylphenoxy)propanoyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
3-[2-(4-chloro-2-methylphenoxy)propanoyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one has a molecular weight of 380.87 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-2-methylphenoxy)propanoyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one is sourced from PubChem (CID 154822757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).