N-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]-N-methylbutanamide

C23H31NO3S — CID 139938230

IUPACN-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]-N-methylbutanamide
SMILESCCCC(=O)N(C)c1cc(C)c(Oc2ccc(SC(C)COC)cc2)c(C)c1
InChIInChI=1S/C23H31NO3S/c1-7-8-22(25)24(5)19-13-16(2)23(17(3)14-19)27-20-9-11-21(12-10-20)28-18(4)15-26-6/h9-14,18H,7-8,15H2,1-6H3
InChIKeyQFNBSWUMXRXFHS-UHFFFAOYSA-N
MW401.57 g/mol
LogP5.99
Rot. Bonds9

About N-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]-N-methylbutanamide

N-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]-N-methylbutanamide (PubChem CID 139938230) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is N-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]-N-methylbutanamide.

Molecular Properties

Compound NameN-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]-N-methylbutanamide
PubChem CID139938230
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC NameN-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]-N-methylbutanamide
SMILESCCCC(=O)N(C)c1cc(C)c(Oc2ccc(SC(C)COC)cc2)c(C)c1
InChIInChI=1S/C23H31NO3S/c1-7-8-22(25)24(5)19-13-16(2)23(17(3)14-19)27-20-9-11-21(12-10-20)28-18(4)15-26-6/h9-14,18H,7-8,15H2,1-6H3
InChIKeyQFNBSWUMXRXFHS-UHFFFAOYSA-N
XLogP5.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.57
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]-N-methylbutanamide?
The IUPAC name of N-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]-N-methylbutanamide (CID 139938230) is N-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]-N-methylbutanamide.
What is the SMILES notation for N-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]-N-methylbutanamide?
The canonical SMILES for N-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]-N-methylbutanamide is CCCC(=O)N(C)c1cc(C)c(Oc2ccc(SC(C)COC)cc2)c(C)c1.
What is the InChIKey of N-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]-N-methylbutanamide?
The InChIKey is QFNBSWUMXRXFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-7-8-22(25)24(5)19-13-16(2)23(17(3)14-19)27-20-9-11-21(12-10-20)28-18(4)15-26-6/h9-14,18H,7-8,15H2,1-6H3.
What are the key properties of N-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]-N-methylbutanamide?
N-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]-N-methylbutanamide has a molecular weight of 401.57 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]-N-methylbutanamide is sourced from PubChem (CID 139938230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).