1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-4-phenylbutan-1-one

C20H29NO3 — CID 91917962

IUPAC1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-4-phenylbutan-1-one
SMILESCOC1CCOC2(CCN(C(=O)CCCc3ccccc3)CC2)C1
InChIInChI=1S/C20H29NO3/c1-23-18-10-15-24-20(16-18)11-13-21(14-12-20)19(22)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3
InChIKeyBMXJXYCWXIEXIX-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.20
Rot. Bonds5

About 1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-4-phenylbutan-1-one

1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-4-phenylbutan-1-one (PubChem CID 91917962) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-4-phenylbutan-1-one
PubChem CID91917962
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-4-phenylbutan-1-one
SMILESCOC1CCOC2(CCN(C(=O)CCCc3ccccc3)CC2)C1
InChIInChI=1S/C20H29NO3/c1-23-18-10-15-24-20(16-18)11-13-21(14-12-20)19(22)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3
InChIKeyBMXJXYCWXIEXIX-UHFFFAOYSA-N
XLogP3.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-4-phenylbutan-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 1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-4-phenylbutan-1-one?
The IUPAC name of 1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-4-phenylbutan-1-one (CID 91917962) is 1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-4-phenylbutan-1-one.
What is the SMILES notation for 1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-4-phenylbutan-1-one?
The canonical SMILES for 1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-4-phenylbutan-1-one is COC1CCOC2(CCN(C(=O)CCCc3ccccc3)CC2)C1.
What is the InChIKey of 1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-4-phenylbutan-1-one?
The InChIKey is BMXJXYCWXIEXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-23-18-10-15-24-20(16-18)11-13-21(14-12-20)19(22)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3.
What are the key properties of 1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-4-phenylbutan-1-one?
1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-4-phenylbutan-1-one has a molecular weight of 331.46 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-4-phenylbutan-1-one is sourced from PubChem (CID 91917962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).