2-[2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)ethyl]-6-phenyl-4,5-dihydropyridazin-3-one

C21H29N3O3 — CID 70705601

IUPAC2-[2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)ethyl]-6-phenyl-4,5-dihydropyridazin-3-one
SMILESO=C1CCC(c2ccccc2)=NN1CCNC1CCOC2(CCOCC2)C1
InChIInChI=1S/C21H29N3O3/c25-20-7-6-19(17-4-2-1-3-5-17)23-24(20)12-11-22-18-8-13-27-21(16-18)9-14-26-15-10-21/h1-5,18,22H,6-16H2
InChIKeyBXEDTFMWHABPSC-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.33
Rot. Bonds5

About 2-[2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)ethyl]-6-phenyl-4,5-dihydropyridazin-3-one

2-[2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)ethyl]-6-phenyl-4,5-dihydropyridazin-3-one (PubChem CID 70705601) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)ethyl]-6-phenyl-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name2-[2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)ethyl]-6-phenyl-4,5-dihydropyridazin-3-one
PubChem CID70705601
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-[2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)ethyl]-6-phenyl-4,5-dihydropyridazin-3-one
SMILESO=C1CCC(c2ccccc2)=NN1CCNC1CCOC2(CCOCC2)C1
InChIInChI=1S/C21H29N3O3/c25-20-7-6-19(17-4-2-1-3-5-17)23-24(20)12-11-22-18-8-13-27-21(16-18)9-14-26-15-10-21/h1-5,18,22H,6-16H2
InChIKeyBXEDTFMWHABPSC-UHFFFAOYSA-N
XLogP2.33
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)ethyl]-6-phenyl-4,5-dihydropyridazin-3-one?
The IUPAC name of 2-[2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)ethyl]-6-phenyl-4,5-dihydropyridazin-3-one (CID 70705601) is 2-[2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)ethyl]-6-phenyl-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 2-[2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)ethyl]-6-phenyl-4,5-dihydropyridazin-3-one?
The canonical SMILES for 2-[2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)ethyl]-6-phenyl-4,5-dihydropyridazin-3-one is O=C1CCC(c2ccccc2)=NN1CCNC1CCOC2(CCOCC2)C1.
What is the InChIKey of 2-[2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)ethyl]-6-phenyl-4,5-dihydropyridazin-3-one?
The InChIKey is BXEDTFMWHABPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c25-20-7-6-19(17-4-2-1-3-5-17)23-24(20)12-11-22-18-8-13-27-21(16-18)9-14-26-15-10-21/h1-5,18,22H,6-16H2.
What are the key properties of 2-[2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)ethyl]-6-phenyl-4,5-dihydropyridazin-3-one?
2-[2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)ethyl]-6-phenyl-4,5-dihydropyridazin-3-one has a molecular weight of 371.48 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)ethyl]-6-phenyl-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 70705601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).