(3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine

C21H39N3O3S — CID 25278942

IUPAC(3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine
SMILESCCCCn1c(CN2CCC[C@@H](COC)C2)cnc1S(=O)(=O)CCCC(C)C
InChIInChI=1S/C21H39N3O3S/c1-5-6-12-24-20(16-23-11-7-10-19(15-23)17-27-4)14-22-21(24)28(25,26)13-8-9-18(2)3/h14,18-19H,5-13,15-17H2,1-4H3/t19-/m1/s1
InChIKeyGQQAFFIQFSYFKG-LJQANCHMSA-N
MW413.63 g/mol
LogP3.75
Rot. Bonds12

About (3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine

(3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine (PubChem CID 25278942) has the molecular formula C21H39N3O3S and a molecular weight of 413.63 g/mol. Its IUPAC name is (3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine.

Molecular Properties

Compound Name(3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine
PubChem CID25278942
Molecular FormulaC21H39N3O3S
Molecular Weight413.63 g/mol
Exact Mass413.27
IUPAC Name(3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine
SMILESCCCCn1c(CN2CCC[C@@H](COC)C2)cnc1S(=O)(=O)CCCC(C)C
InChIInChI=1S/C21H39N3O3S/c1-5-6-12-24-20(16-23-11-7-10-19(15-23)17-27-4)14-22-21(24)28(25,26)13-8-9-18(2)3/h14,18-19H,5-13,15-17H2,1-4H3/t19-/m1/s1
InChIKeyGQQAFFIQFSYFKG-LJQANCHMSA-N
XLogP3.75
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.63
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine?
The IUPAC name of (3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine (CID 25278942) is (3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine.
What is the SMILES notation for (3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine?
The canonical SMILES for (3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine is CCCCn1c(CN2CCC[C@@H](COC)C2)cnc1S(=O)(=O)CCCC(C)C.
What is the InChIKey of (3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine?
The InChIKey is GQQAFFIQFSYFKG-LJQANCHMSA-N. The full InChI is InChI=1S/C21H39N3O3S/c1-5-6-12-24-20(16-23-11-7-10-19(15-23)17-27-4)14-22-21(24)28(25,26)13-8-9-18(2)3/h14,18-19H,5-13,15-17H2,1-4H3/t19-/m1/s1.
What are the key properties of (3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine?
(3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine has a molecular weight of 413.63 g/mol, XLogP of 3.75, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine is sourced from PubChem (CID 25278942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).