9-benzyl-1,4-dioxa-9-azaspiro[4.7]dodecane-7-carbaldehyde

C17H23NO3 — CID 89024276

IUPAC9-benzyl-1,4-dioxa-9-azaspiro[4.7]dodecane-7-carbaldehyde
SMILESO=CC1CN(Cc2ccccc2)CCCC2(C1)OCCO2
InChIInChI=1S/C17H23NO3/c19-14-16-11-17(20-9-10-21-17)7-4-8-18(13-16)12-15-5-2-1-3-6-15/h1-3,5-6,14,16H,4,7-13H2
InChIKeyPJFVMUUYQQCXKQ-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.23
Rot. Bonds3

About 9-benzyl-1,4-dioxa-9-azaspiro[4.7]dodecane-7-carbaldehyde

9-benzyl-1,4-dioxa-9-azaspiro[4.7]dodecane-7-carbaldehyde (PubChem CID 89024276) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 9-benzyl-1,4-dioxa-9-azaspiro[4.7]dodecane-7-carbaldehyde.

Molecular Properties

Compound Name9-benzyl-1,4-dioxa-9-azaspiro[4.7]dodecane-7-carbaldehyde
PubChem CID89024276
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name9-benzyl-1,4-dioxa-9-azaspiro[4.7]dodecane-7-carbaldehyde
SMILESO=CC1CN(Cc2ccccc2)CCCC2(C1)OCCO2
InChIInChI=1S/C17H23NO3/c19-14-16-11-17(20-9-10-21-17)7-4-8-18(13-16)12-15-5-2-1-3-6-15/h1-3,5-6,14,16H,4,7-13H2
InChIKeyPJFVMUUYQQCXKQ-UHFFFAOYSA-N
XLogP2.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-benzyl-1,4-dioxa-9-azaspiro[4.7]dodecane-7-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

(3R)-1-benzylpiperidine-3-carbaldehyde
CID 86316318
1-benzylazepane-3-carbaldehyde
CID 83910081
(1'R,5'S)-3'-benzylspiro[1,3-dioxolane-2,7'-3-azabicyclo[3.3.1]nonane]
CID 71514471
(11-benzyl-1,4,8-trioxa-11-azadispiro[4.1.57.35]pentadecan-9-yl)methanol
CID 139384919
1-benzyl-4-oxopiperidine-3-carbaldehyde
CID 88586790
(3S)-1-benzylpyrrolidine-3-carbaldehyde;ethyl formate
CID 142014962
(2R)-1,4-dibenzylpiperazine-2-carbaldehyde
CID 124566770
(3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane
CID 92976100
9-(4-phenylbutyl)-1,4-dioxa-9-azaspiro[4.5]decane
CID 114333662
CID 59694689
CID 59694689
8-benzyl-1-oxa-8-azaspiro[5.5]undecan-4-ol
CID 132941698
2-benzyl-8-oxa-2-azaspiro[4.5]decane-4-carbaldehyde
CID 170758168

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-1,4-dioxa-9-azaspiro[4.7]dodecane-7-carbaldehyde?
The IUPAC name of 9-benzyl-1,4-dioxa-9-azaspiro[4.7]dodecane-7-carbaldehyde (CID 89024276) is 9-benzyl-1,4-dioxa-9-azaspiro[4.7]dodecane-7-carbaldehyde.
What is the SMILES notation for 9-benzyl-1,4-dioxa-9-azaspiro[4.7]dodecane-7-carbaldehyde?
The canonical SMILES for 9-benzyl-1,4-dioxa-9-azaspiro[4.7]dodecane-7-carbaldehyde is O=CC1CN(Cc2ccccc2)CCCC2(C1)OCCO2.
What is the InChIKey of 9-benzyl-1,4-dioxa-9-azaspiro[4.7]dodecane-7-carbaldehyde?
The InChIKey is PJFVMUUYQQCXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c19-14-16-11-17(20-9-10-21-17)7-4-8-18(13-16)12-15-5-2-1-3-6-15/h1-3,5-6,14,16H,4,7-13H2.
What are the key properties of 9-benzyl-1,4-dioxa-9-azaspiro[4.7]dodecane-7-carbaldehyde?
9-benzyl-1,4-dioxa-9-azaspiro[4.7]dodecane-7-carbaldehyde has a molecular weight of 289.37 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1,4-dioxa-9-azaspiro[4.7]dodecane-7-carbaldehyde is sourced from PubChem (CID 89024276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).