2-(4,5-dichloro-2-hydroxyanilino)-1-(9-prop-2-enyl-2,9-diazaspiro[4.5]decan-2-yl)ethanone

C19H25Cl2N3O2 — CID 134605405

IUPAC2-(4,5-dichloro-2-hydroxyanilino)-1-(9-prop-2-enyl-2,9-diazaspiro[4.5]decan-2-yl)ethanone
SMILESC=CCN1CCCC2(CCN(C(=O)CNc3cc(Cl)c(Cl)cc3O)C2)C1
InChIInChI=1S/C19H25Cl2N3O2/c1-2-6-23-7-3-4-19(12-23)5-8-24(13-19)18(26)11-22-16-9-14(20)15(21)10-17(16)25/h2,9-10,22,25H,1,3-8,11-13H2
InChIKeyLNXAOSUFLHZEBA-UHFFFAOYSA-N
MW398.33 g/mol
LogP3.61
Rot. Bonds5

About 2-(4,5-dichloro-2-hydroxyanilino)-1-(9-prop-2-enyl-2,9-diazaspiro[4.5]decan-2-yl)ethanone

2-(4,5-dichloro-2-hydroxyanilino)-1-(9-prop-2-enyl-2,9-diazaspiro[4.5]decan-2-yl)ethanone (PubChem CID 134605405) has the molecular formula C19H25Cl2N3O2 and a molecular weight of 398.33 g/mol. Its IUPAC name is 2-(4,5-dichloro-2-hydroxyanilino)-1-(9-prop-2-enyl-2,9-diazaspiro[4.5]decan-2-yl)ethanone.

Molecular Properties

Compound Name2-(4,5-dichloro-2-hydroxyanilino)-1-(9-prop-2-enyl-2,9-diazaspiro[4.5]decan-2-yl)ethanone
PubChem CID134605405
Molecular FormulaC19H25Cl2N3O2
Molecular Weight398.33 g/mol
Exact Mass397.13
IUPAC Name2-(4,5-dichloro-2-hydroxyanilino)-1-(9-prop-2-enyl-2,9-diazaspiro[4.5]decan-2-yl)ethanone
SMILESC=CCN1CCCC2(CCN(C(=O)CNc3cc(Cl)c(Cl)cc3O)C2)C1
InChIInChI=1S/C19H25Cl2N3O2/c1-2-6-23-7-3-4-19(12-23)5-8-24(13-19)18(26)11-22-16-9-14(20)15(21)10-17(16)25/h2,9-10,22,25H,1,3-8,11-13H2
InChIKeyLNXAOSUFLHZEBA-UHFFFAOYSA-N
XLogP3.61
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-2-hydroxyanilino)-1-(9-prop-2-enyl-2,9-diazaspiro[4.5]decan-2-yl)ethanone?
The IUPAC name of 2-(4,5-dichloro-2-hydroxyanilino)-1-(9-prop-2-enyl-2,9-diazaspiro[4.5]decan-2-yl)ethanone (CID 134605405) is 2-(4,5-dichloro-2-hydroxyanilino)-1-(9-prop-2-enyl-2,9-diazaspiro[4.5]decan-2-yl)ethanone.
What is the SMILES notation for 2-(4,5-dichloro-2-hydroxyanilino)-1-(9-prop-2-enyl-2,9-diazaspiro[4.5]decan-2-yl)ethanone?
The canonical SMILES for 2-(4,5-dichloro-2-hydroxyanilino)-1-(9-prop-2-enyl-2,9-diazaspiro[4.5]decan-2-yl)ethanone is C=CCN1CCCC2(CCN(C(=O)CNc3cc(Cl)c(Cl)cc3O)C2)C1.
What is the InChIKey of 2-(4,5-dichloro-2-hydroxyanilino)-1-(9-prop-2-enyl-2,9-diazaspiro[4.5]decan-2-yl)ethanone?
The InChIKey is LNXAOSUFLHZEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N3O2/c1-2-6-23-7-3-4-19(12-23)5-8-24(13-19)18(26)11-22-16-9-14(20)15(21)10-17(16)25/h2,9-10,22,25H,1,3-8,11-13H2.
What are the key properties of 2-(4,5-dichloro-2-hydroxyanilino)-1-(9-prop-2-enyl-2,9-diazaspiro[4.5]decan-2-yl)ethanone?
2-(4,5-dichloro-2-hydroxyanilino)-1-(9-prop-2-enyl-2,9-diazaspiro[4.5]decan-2-yl)ethanone has a molecular weight of 398.33 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-2-hydroxyanilino)-1-(9-prop-2-enyl-2,9-diazaspiro[4.5]decan-2-yl)ethanone is sourced from PubChem (CID 134605405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).