methyl 2-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl-methylamino]acetate

C18H31N3O5S — CID 25274280

IUPACmethyl 2-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl-methylamino]acetate
SMILESCOCCn1c(CN(C)CC(=O)OC)cnc1S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C18H31N3O5S/c1-20(13-17(22)26-3)12-16-11-19-18(21(16)9-10-25-2)27(23,24)14-15-7-5-4-6-8-15/h11,15H,4-10,12-14H2,1-3H3
InChIKeyUTFZKGVWEYVDFO-UHFFFAOYSA-N
MW401.53 g/mol
LogP1.49
Rot. Bonds10

About methyl 2-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl-methylamino]acetate

methyl 2-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl-methylamino]acetate (PubChem CID 25274280) has the molecular formula C18H31N3O5S and a molecular weight of 401.53 g/mol. Its IUPAC name is methyl 2-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl-methylamino]acetate
PubChem CID25274280
Molecular FormulaC18H31N3O5S
Molecular Weight401.53 g/mol
Exact Mass401.20
IUPAC Namemethyl 2-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl-methylamino]acetate
SMILESCOCCn1c(CN(C)CC(=O)OC)cnc1S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C18H31N3O5S/c1-20(13-17(22)26-3)12-16-11-19-18(21(16)9-10-25-2)27(23,24)14-15-7-5-4-6-8-15/h11,15H,4-10,12-14H2,1-3H3
InChIKeyUTFZKGVWEYVDFO-UHFFFAOYSA-N
XLogP1.49
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl-methylamino]acetate with MolForge

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Related Compounds

N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methylethanamine
CID 42289096
2-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,2-oxazinane
CID 42517541
2-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}isoxazolidine
CID 42594408
N-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-yl-2-propen-1-amine
CID 28389274
N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine
CID 42513639
(2R*,6S*)-4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine
CID 25286851
ethyl 4-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-piperazinecarboxylate
CID 28099173
N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-ylcyclohexanamine
CID 28330773
4-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}thiomorpholine
CID 28357901
4-({1-(cyclohexylmethyl)-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)morpholine
CID 29085530
N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methylpropan-2-amine
CID 30881372
1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-5-(1-pyrrolidinylmethyl)-1H-imidazole
CID 42094398

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl-methylamino]acetate?
The IUPAC name of methyl 2-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl-methylamino]acetate (CID 25274280) is methyl 2-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl-methylamino]acetate?
The canonical SMILES for methyl 2-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl-methylamino]acetate is COCCn1c(CN(C)CC(=O)OC)cnc1S(=O)(=O)CC1CCCCC1.
What is the InChIKey of methyl 2-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl-methylamino]acetate?
The InChIKey is UTFZKGVWEYVDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O5S/c1-20(13-17(22)26-3)12-16-11-19-18(21(16)9-10-25-2)27(23,24)14-15-7-5-4-6-8-15/h11,15H,4-10,12-14H2,1-3H3.
What are the key properties of methyl 2-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl-methylamino]acetate?
methyl 2-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl-methylamino]acetate has a molecular weight of 401.53 g/mol, XLogP of 1.49, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl-methylamino]acetate is sourced from PubChem (CID 25274280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).