1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-chlorophenyl)ethanone

C19H25ClN2O3 — CID 91925024

IUPAC1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-chlorophenyl)ethanone
SMILESCC(=O)N1CC(CO)C2(CCN(C(=O)Cc3ccccc3Cl)CC2)C1
InChIInChI=1S/C19H25ClN2O3/c1-14(24)22-11-16(12-23)19(13-22)6-8-21(9-7-19)18(25)10-15-4-2-3-5-17(15)20/h2-5,16,23H,6-13H2,1H3
InChIKeyXLEFBOFTJLWHKR-UHFFFAOYSA-N
MW364.87 g/mol
LogP1.96
Rot. Bonds3

About 1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-chlorophenyl)ethanone

1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-chlorophenyl)ethanone (PubChem CID 91925024) has the molecular formula C19H25ClN2O3 and a molecular weight of 364.87 g/mol. Its IUPAC name is 1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-chlorophenyl)ethanone
PubChem CID91925024
Molecular FormulaC19H25ClN2O3
Molecular Weight364.87 g/mol
Exact Mass364.16
IUPAC Name1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-chlorophenyl)ethanone
SMILESCC(=O)N1CC(CO)C2(CCN(C(=O)Cc3ccccc3Cl)CC2)C1
InChIInChI=1S/C19H25ClN2O3/c1-14(24)22-11-16(12-23)19(13-22)6-8-21(9-7-19)18(25)10-15-4-2-3-5-17(15)20/h2-5,16,23H,6-13H2,1H3
InChIKeyXLEFBOFTJLWHKR-UHFFFAOYSA-N
XLogP1.96
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.87
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-chlorophenyl)ethanone?
The IUPAC name of 1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-chlorophenyl)ethanone (CID 91925024) is 1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-chlorophenyl)ethanone.
What is the SMILES notation for 1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-chlorophenyl)ethanone?
The canonical SMILES for 1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-chlorophenyl)ethanone is CC(=O)N1CC(CO)C2(CCN(C(=O)Cc3ccccc3Cl)CC2)C1.
What is the InChIKey of 1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-chlorophenyl)ethanone?
The InChIKey is XLEFBOFTJLWHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O3/c1-14(24)22-11-16(12-23)19(13-22)6-8-21(9-7-19)18(25)10-15-4-2-3-5-17(15)20/h2-5,16,23H,6-13H2,1H3.
What are the key properties of 1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-chlorophenyl)ethanone?
1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-chlorophenyl)ethanone has a molecular weight of 364.87 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-chlorophenyl)ethanone is sourced from PubChem (CID 91925024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).