ethyl 1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidine-2-carboxylate

C18H31N3O4S — CID 45228162

IUPACethyl 1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidine-2-carboxylate
SMILESCCCCn1c(CN2CCCCC2C(=O)OCC)cnc1S(=O)(=O)CC
InChIInChI=1S/C18H31N3O4S/c1-4-7-12-21-15(13-19-18(21)26(23,24)6-3)14-20-11-9-8-10-16(20)17(22)25-5-2/h13,16H,4-12,14H2,1-3H3
InChIKeySKJBWCJVMIGEBJ-UHFFFAOYSA-N
MW385.53 g/mol
LogP2.39
Rot. Bonds9

About ethyl 1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidine-2-carboxylate

ethyl 1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidine-2-carboxylate (PubChem CID 45228162) has the molecular formula C18H31N3O4S and a molecular weight of 385.53 g/mol. Its IUPAC name is ethyl 1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidine-2-carboxylate
PubChem CID45228162
Molecular FormulaC18H31N3O4S
Molecular Weight385.53 g/mol
Exact Mass385.20
IUPAC Nameethyl 1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidine-2-carboxylate
SMILESCCCCn1c(CN2CCCCC2C(=O)OCC)cnc1S(=O)(=O)CC
InChIInChI=1S/C18H31N3O4S/c1-4-7-12-21-15(13-19-18(21)26(23,24)6-3)14-20-11-9-8-10-16(20)17(22)25-5-2/h13,16H,4-12,14H2,1-3H3
InChIKeySKJBWCJVMIGEBJ-UHFFFAOYSA-N
XLogP2.39
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine
CID 42513639
Sdccgsbi-0117255.P001
CID 42529828
N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(4-morpholinyl)ethanamine
CID 28374132
ethyl 1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-4-piperidinecarboxylate
CID 42097669
methyl 1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-L-prolinate
CID 42515267
ethyl N-methyl-N-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}glycinate
CID 45181264
1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-(methoxymethyl)piperidine
CID 45193242
ethyl (1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-2-piperidinyl)acetate
CID 45193982
1-[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine
CID 45203590
1-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(methoxymethyl)piperidine
CID 45217124
ethyl (1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-2-piperidinyl)acetate
CID 45235181
methyl N-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methylglycinate
CID 25274280

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidine-2-carboxylate (CID 45228162) is ethyl 1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidine-2-carboxylate is CCCCn1c(CN2CCCCC2C(=O)OCC)cnc1S(=O)(=O)CC.
What is the InChIKey of ethyl 1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidine-2-carboxylate?
The InChIKey is SKJBWCJVMIGEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4S/c1-4-7-12-21-15(13-19-18(21)26(23,24)6-3)14-20-11-9-8-10-16(20)17(22)25-5-2/h13,16H,4-12,14H2,1-3H3.
What are the key properties of ethyl 1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidine-2-carboxylate?
ethyl 1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidine-2-carboxylate has a molecular weight of 385.53 g/mol, XLogP of 2.39, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 45228162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).