1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methylpiperidine

C20H35N3O3S — CID 45199569

IUPAC1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methylpiperidine
SMILESCOCCn1c(CN2CCCCC2C)cnc1S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C20H35N3O3S/c1-17-8-6-7-11-22(17)15-19-14-21-20(23(19)12-13-26-2)27(24,25)16-18-9-4-3-5-10-18/h14,17-18H,3-13,15-16H2,1-2H3
InChIKeyIGKRCRYKYRIWNE-UHFFFAOYSA-N
MW397.59 g/mol
LogP3.26
Rot. Bonds8

About 1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methylpiperidine

1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methylpiperidine (PubChem CID 45199569) has the molecular formula C20H35N3O3S and a molecular weight of 397.59 g/mol. Its IUPAC name is 1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methylpiperidine.

Molecular Properties

Compound Name1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methylpiperidine
PubChem CID45199569
Molecular FormulaC20H35N3O3S
Molecular Weight397.59 g/mol
Exact Mass397.24
IUPAC Name1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methylpiperidine
SMILESCOCCn1c(CN2CCCCC2C)cnc1S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C20H35N3O3S/c1-17-8-6-7-11-22(17)15-19-14-21-20(23(19)12-13-26-2)27(24,25)16-18-9-4-3-5-10-18/h14,17-18H,3-13,15-16H2,1-2H3
InChIKeyIGKRCRYKYRIWNE-UHFFFAOYSA-N
XLogP3.26
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methylpiperidine?
The IUPAC name of 1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methylpiperidine (CID 45199569) is 1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methylpiperidine.
What is the SMILES notation for 1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methylpiperidine?
The canonical SMILES for 1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methylpiperidine is COCCn1c(CN2CCCCC2C)cnc1S(=O)(=O)CC1CCCCC1.
What is the InChIKey of 1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methylpiperidine?
The InChIKey is IGKRCRYKYRIWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3S/c1-17-8-6-7-11-22(17)15-19-14-21-20(23(19)12-13-26-2)27(24,25)16-18-9-4-3-5-10-18/h14,17-18H,3-13,15-16H2,1-2H3.
What are the key properties of 1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methylpiperidine?
1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methylpiperidine has a molecular weight of 397.59 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-methylpiperidine is sourced from PubChem (CID 45199569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).