4-(4-chlorophenyl)-1-(1,8-dioxa-4-azaspiro[5.5]undecan-4-yl)-3,3-dimethylbutan-1-one

C20H28ClNO3 — CID 126800733

IUPAC4-(4-chlorophenyl)-1-(1,8-dioxa-4-azaspiro[5.5]undecan-4-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(CC(=O)N1CCOC2(CCCOC2)C1)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H28ClNO3/c1-19(2,12-16-4-6-17(21)7-5-16)13-18(23)22-9-11-25-20(14-22)8-3-10-24-15-20/h4-7H,3,8-15H2,1-2H3
InChIKeyUUSNIGYNHSJSRJ-UHFFFAOYSA-N
MW365.90 g/mol
LogP3.71
Rot. Bonds4

About 4-(4-chlorophenyl)-1-(1,8-dioxa-4-azaspiro[5.5]undecan-4-yl)-3,3-dimethylbutan-1-one

4-(4-chlorophenyl)-1-(1,8-dioxa-4-azaspiro[5.5]undecan-4-yl)-3,3-dimethylbutan-1-one (PubChem CID 126800733) has the molecular formula C20H28ClNO3 and a molecular weight of 365.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-(1,8-dioxa-4-azaspiro[5.5]undecan-4-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-(1,8-dioxa-4-azaspiro[5.5]undecan-4-yl)-3,3-dimethylbutan-1-one
PubChem CID126800733
Molecular FormulaC20H28ClNO3
Molecular Weight365.90 g/mol
Exact Mass365.18
IUPAC Name4-(4-chlorophenyl)-1-(1,8-dioxa-4-azaspiro[5.5]undecan-4-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(CC(=O)N1CCOC2(CCCOC2)C1)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H28ClNO3/c1-19(2,12-16-4-6-17(21)7-5-16)13-18(23)22-9-11-25-20(14-22)8-3-10-24-15-20/h4-7H,3,8-15H2,1-2H3
InChIKeyUUSNIGYNHSJSRJ-UHFFFAOYSA-N
XLogP3.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.90
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(4-chlorophenyl)-1-(1,8-dioxa-4-azaspiro[5.5]undecan-4-yl)-3,3-dimethylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-(1,8-dioxa-4-azaspiro[5.5]undecan-4-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 4-(4-chlorophenyl)-1-(1,8-dioxa-4-azaspiro[5.5]undecan-4-yl)-3,3-dimethylbutan-1-one (CID 126800733) is 4-(4-chlorophenyl)-1-(1,8-dioxa-4-azaspiro[5.5]undecan-4-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 4-(4-chlorophenyl)-1-(1,8-dioxa-4-azaspiro[5.5]undecan-4-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 4-(4-chlorophenyl)-1-(1,8-dioxa-4-azaspiro[5.5]undecan-4-yl)-3,3-dimethylbutan-1-one is CC(C)(CC(=O)N1CCOC2(CCCOC2)C1)Cc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-1-(1,8-dioxa-4-azaspiro[5.5]undecan-4-yl)-3,3-dimethylbutan-1-one?
The InChIKey is UUSNIGYNHSJSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO3/c1-19(2,12-16-4-6-17(21)7-5-16)13-18(23)22-9-11-25-20(14-22)8-3-10-24-15-20/h4-7H,3,8-15H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-1-(1,8-dioxa-4-azaspiro[5.5]undecan-4-yl)-3,3-dimethylbutan-1-one?
4-(4-chlorophenyl)-1-(1,8-dioxa-4-azaspiro[5.5]undecan-4-yl)-3,3-dimethylbutan-1-one has a molecular weight of 365.90 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-(1,8-dioxa-4-azaspiro[5.5]undecan-4-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 126800733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).