N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine

C17H31N3O4S — CID 45185255

IUPACN-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine
SMILESCOCCCn1c(CN(C)CCC2CCCCO2)cnc1S(C)(=O)=O
InChIInChI=1S/C17H31N3O4S/c1-19(10-8-16-7-4-5-12-24-16)14-15-13-18-17(25(3,21)22)20(15)9-6-11-23-2/h13,16H,4-12,14H2,1-3H3
InChIKeyMXLKTYKIFDQIEQ-UHFFFAOYSA-N
MW373.52 g/mol
LogP1.71
Rot. Bonds10

About N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine

N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine (PubChem CID 45185255) has the molecular formula C17H31N3O4S and a molecular weight of 373.52 g/mol. Its IUPAC name is N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine
PubChem CID45185255
Molecular FormulaC17H31N3O4S
Molecular Weight373.52 g/mol
Exact Mass373.20
IUPAC NameN-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine
SMILESCOCCCn1c(CN(C)CCC2CCCCO2)cnc1S(C)(=O)=O
InChIInChI=1S/C17H31N3O4S/c1-19(10-8-16-7-4-5-12-24-16)14-15-13-18-17(25(3,21)22)20(15)9-6-11-23-2/h13,16H,4-12,14H2,1-3H3
InChIKeyMXLKTYKIFDQIEQ-UHFFFAOYSA-N
XLogP1.71
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-[(2R)-oxan-2-yl]methanamine
CID 42097401
N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine
CID 45238384
N-methyl-N-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-2-(oxan-4-yl)ethanamine
CID 45236170
N-methyl-N-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-2-piperidin-1-ylethanamine
CID 45208091
N-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-2-(oxan-4-yl)ethanamine
CID 42513639
N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-2-pyridin-2-ylethanamine
CID 28849513
N,N,N'-triethyl-N'-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]ethane-1,2-diamine
CID 29023879
2-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl-methylamino]ethanol
CID 42596697
N,N-diethyl-1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]pyrrolidin-3-amine
CID 45191314
1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]methanamine
CID 26409343
4-[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-4-yl]pyridine
CID 25284688
1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methylethanamine
CID 45217338

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine?
The IUPAC name of N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine (CID 45185255) is N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine.
What is the SMILES notation for N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine?
The canonical SMILES for N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine is COCCCn1c(CN(C)CCC2CCCCO2)cnc1S(C)(=O)=O.
What is the InChIKey of N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine?
The InChIKey is MXLKTYKIFDQIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O4S/c1-19(10-8-16-7-4-5-12-24-16)14-15-13-18-17(25(3,21)22)20(15)9-6-11-23-2/h13,16H,4-12,14H2,1-3H3.
What are the key properties of N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine?
N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine has a molecular weight of 373.52 g/mol, XLogP of 1.71, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine is sourced from PubChem (CID 45185255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).