N,N-dimethyl-1-[2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine

C18H28N2O3S — CID 131659694

IUPACN,N-dimethyl-1-[2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine
SMILESCN(C)CC1CCC2(CN(Cc3ccc(S(C)(=O)=O)cc3)C2)OC1
InChIInChI=1S/C18H28N2O3S/c1-19(2)10-16-8-9-18(23-12-16)13-20(14-18)11-15-4-6-17(7-5-15)24(3,21)22/h4-7,16H,8-14H2,1-3H3
InChIKeyRDIXGCOHYBJUHG-UHFFFAOYSA-N
MW352.50 g/mol
LogP1.63
Rot. Bonds5

About N,N-dimethyl-1-[2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine

N,N-dimethyl-1-[2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine (PubChem CID 131659694) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is N,N-dimethyl-1-[2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine
PubChem CID131659694
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC NameN,N-dimethyl-1-[2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine
SMILESCN(C)CC1CCC2(CN(Cc3ccc(S(C)(=O)=O)cc3)C2)OC1
InChIInChI=1S/C18H28N2O3S/c1-19(2)10-16-8-9-18(23-12-16)13-20(14-18)11-15-4-6-17(7-5-15)24(3,21)22/h4-7,16H,8-14H2,1-3H3
InChIKeyRDIXGCOHYBJUHG-UHFFFAOYSA-N
XLogP1.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-[(4-ethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide
CID 131677615
1-[(7R)-7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-2-(4-methylphenyl)ethanone
CID 124816450
N-[[2-[(4-fluorophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide
CID 131677501
1-[2-(1H-indol-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]-N,N-dimethylmethanamine
CID 131648468
3,3-dimethyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-amine
CID 120781709
1-[7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-2-(2-fluorophenyl)ethanone
CID 131648399
N,8-dimethyl-2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171693377
[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methanol
CID 122463493
N-[[(7S)-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide
CID 124895976
N-[[(7R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide
CID 124809692
1-[(3S,5S)-7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine
CID 97375192
(2R)-N,N,2-trimethyl-4-[(4-methylsulfonylphenyl)methyl]morpholine-2-carboxamide
CID 124948384

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine (CID 131659694) is N,N-dimethyl-1-[2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine is CN(C)CC1CCC2(CN(Cc3ccc(S(C)(=O)=O)cc3)C2)OC1.
What is the InChIKey of N,N-dimethyl-1-[2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine?
The InChIKey is RDIXGCOHYBJUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-19(2)10-16-8-9-18(23-12-16)13-20(14-18)11-15-4-6-17(7-5-15)24(3,21)22/h4-7,16H,8-14H2,1-3H3.
What are the key properties of N,N-dimethyl-1-[2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine?
N,N-dimethyl-1-[2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine has a molecular weight of 352.50 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine is sourced from PubChem (CID 131659694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).