1-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-9-methyl-1,9-diazaspiro[4.5]decan-10-one;formic acid

C24H39N3O7 — CID 171317469

IUPAC1-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-9-methyl-1,9-diazaspiro[4.5]decan-10-one;formic acid
SMILESCCOc1cc(CN2CCCC23CCCN(C)C3=O)ccc1OCCN(C)C.O=CO.O=CO
InChIInChI=1S/C22H35N3O3.2CH2O2/c1-5-27-20-16-18(8-9-19(20)28-15-14-23(2)3)17-25-13-7-11-22(25)10-6-12-24(4)21(22)26;2*2-1-3/h8-9,16H,5-7,10-15,17H2,1-4H3;2*1H,(H,2,3)
InChIKeyNXBWLUNBUGQGDX-UHFFFAOYSA-N
MW481.59 g/mol
LogP2.01
Rot. Bonds8

About 1-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-9-methyl-1,9-diazaspiro[4.5]decan-10-one;formic acid

1-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-9-methyl-1,9-diazaspiro[4.5]decan-10-one;formic acid (PubChem CID 171317469) has the molecular formula C24H39N3O7 and a molecular weight of 481.59 g/mol. Its IUPAC name is 1-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-9-methyl-1,9-diazaspiro[4.5]decan-10-one;formic acid.

Molecular Properties

Compound Name1-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-9-methyl-1,9-diazaspiro[4.5]decan-10-one;formic acid
PubChem CID171317469
Molecular FormulaC24H39N3O7
Molecular Weight481.59 g/mol
Exact Mass481.28
IUPAC Name1-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-9-methyl-1,9-diazaspiro[4.5]decan-10-one;formic acid
SMILESCCOc1cc(CN2CCCC23CCCN(C)C3=O)ccc1OCCN(C)C.O=CO.O=CO
InChIInChI=1S/C22H35N3O3.2CH2O2/c1-5-27-20-16-18(8-9-19(20)28-15-14-23(2)3)17-25-13-7-11-22(25)10-6-12-24(4)21(22)26;2*2-1-3/h8-9,16H,5-7,10-15,17H2,1-4H3;2*1H,(H,2,3)
InChIKeyNXBWLUNBUGQGDX-UHFFFAOYSA-N
XLogP2.01
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-9-propan-2-yl-1,9-diazaspiro[4.5]decan-10-one
CID 162638336
formic acid;9-methyl-1-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,9-diazaspiro[4.5]decan-10-one
CID 171317278
1-[[3-ethoxy-4-(2-imidazol-1-ylethoxy)phenyl]methyl]-1,9-diazaspiro[4.5]decan-10-one
CID 164688115
1-[(6-methoxy-3-pyridinyl)methyl]-9-methyl-1,9-diazaspiro[4.5]decan-10-one
CID 162635875
2-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methylamino]ethanol
CID 39291383
N-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]propan-2-amine
CID 43278203
3-[2-ethoxy-4-(ethylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 92921079
(4aS,8aS)-7-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
CID 72935171
9-methyl-1-[(4-pyridin-2-ylphenyl)methyl]-1,9-diazaspiro[4.5]decan-10-one
CID 162635016
4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-7-hydroxy-3,4-dihydrochromen-2-one
CID 20984977
1-[(2,3-difluorophenyl)methyl]-9-methyl-1,9-diazaspiro[4.5]decan-10-one
CID 163317379
1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104599035

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-9-methyl-1,9-diazaspiro[4.5]decan-10-one;formic acid?
The IUPAC name of 1-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-9-methyl-1,9-diazaspiro[4.5]decan-10-one;formic acid (CID 171317469) is 1-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-9-methyl-1,9-diazaspiro[4.5]decan-10-one;formic acid.
What is the SMILES notation for 1-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-9-methyl-1,9-diazaspiro[4.5]decan-10-one;formic acid?
The canonical SMILES for 1-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-9-methyl-1,9-diazaspiro[4.5]decan-10-one;formic acid is CCOc1cc(CN2CCCC23CCCN(C)C3=O)ccc1OCCN(C)C.O=CO.O=CO.
What is the InChIKey of 1-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-9-methyl-1,9-diazaspiro[4.5]decan-10-one;formic acid?
The InChIKey is NXBWLUNBUGQGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3.2CH2O2/c1-5-27-20-16-18(8-9-19(20)28-15-14-23(2)3)17-25-13-7-11-22(25)10-6-12-24(4)21(22)26;2*2-1-3/h8-9,16H,5-7,10-15,17H2,1-4H3;2*1H,(H,2,3).
What are the key properties of 1-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-9-methyl-1,9-diazaspiro[4.5]decan-10-one;formic acid?
1-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-9-methyl-1,9-diazaspiro[4.5]decan-10-one;formic acid has a molecular weight of 481.59 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-9-methyl-1,9-diazaspiro[4.5]decan-10-one;formic acid is sourced from PubChem (CID 171317469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).