7-(aminomethyl)-7-(butoxymethyl)-3-[(4-methoxyphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one

C22H34N2O4 — CID 78032320

IUPAC7-(aminomethyl)-7-(butoxymethyl)-3-[(4-methoxyphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCCCCOCC1(CN)CCCC2(CN(Cc3ccc(OC)cc3)C(=O)O2)C1
InChIInChI=1S/C22H34N2O4/c1-3-4-12-27-17-21(15-23)10-5-11-22(14-21)16-24(20(25)28-22)13-18-6-8-19(26-2)9-7-18/h6-9H,3-5,10-17,23H2,1-2H3
InChIKeyFACDLOPGMRRFQS-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.72
Rot. Bonds9

About 7-(aminomethyl)-7-(butoxymethyl)-3-[(4-methoxyphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one

7-(aminomethyl)-7-(butoxymethyl)-3-[(4-methoxyphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 78032320) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is 7-(aminomethyl)-7-(butoxymethyl)-3-[(4-methoxyphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name7-(aminomethyl)-7-(butoxymethyl)-3-[(4-methoxyphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID78032320
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Name7-(aminomethyl)-7-(butoxymethyl)-3-[(4-methoxyphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCCCCOCC1(CN)CCCC2(CN(Cc3ccc(OC)cc3)C(=O)O2)C1
InChIInChI=1S/C22H34N2O4/c1-3-4-12-27-17-21(15-23)10-5-11-22(14-21)16-24(20(25)28-22)13-18-6-8-19(26-2)9-7-18/h6-9H,3-5,10-17,23H2,1-2H3
InChIKeyFACDLOPGMRRFQS-UHFFFAOYSA-N
XLogP3.72
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(aminomethyl)-7-(butoxymethyl)-3-[(4-methoxyphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-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 7-(aminomethyl)-7-(butoxymethyl)-3-[(4-methoxyphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 7-(aminomethyl)-7-(butoxymethyl)-3-[(4-methoxyphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one (CID 78032320) is 7-(aminomethyl)-7-(butoxymethyl)-3-[(4-methoxyphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 7-(aminomethyl)-7-(butoxymethyl)-3-[(4-methoxyphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 7-(aminomethyl)-7-(butoxymethyl)-3-[(4-methoxyphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one is CCCCOCC1(CN)CCCC2(CN(Cc3ccc(OC)cc3)C(=O)O2)C1.
What is the InChIKey of 7-(aminomethyl)-7-(butoxymethyl)-3-[(4-methoxyphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is FACDLOPGMRRFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-3-4-12-27-17-21(15-23)10-5-11-22(14-21)16-24(20(25)28-22)13-18-6-8-19(26-2)9-7-18/h6-9H,3-5,10-17,23H2,1-2H3.
What are the key properties of 7-(aminomethyl)-7-(butoxymethyl)-3-[(4-methoxyphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
7-(aminomethyl)-7-(butoxymethyl)-3-[(4-methoxyphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 390.52 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethyl)-7-(butoxymethyl)-3-[(4-methoxyphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 78032320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).