N-(3,3-dimethylbutyl)-4-[3-(2,2-dimethylpropylsulfanyl)-3-methylbutoxy]-4-methylpentanamide

C22H45NO2S — CID 134175289

IUPACN-(3,3-dimethylbutyl)-4-[3-(2,2-dimethylpropylsulfanyl)-3-methylbutoxy]-4-methylpentanamide
SMILESCC(C)(C)CCNC(=O)CCC(C)(C)OCCC(C)(C)SCC(C)(C)C
InChIInChI=1S/C22H45NO2S/c1-19(2,3)13-15-23-18(24)11-12-21(7,8)25-16-14-22(9,10)26-17-20(4,5)6/h11-17H2,1-10H3,(H,23,24)
InChIKeyLGBAEHMNFUJLFO-UHFFFAOYSA-N
MW387.67 g/mol
LogP6.06
Rot. Bonds11

About N-(3,3-dimethylbutyl)-4-[3-(2,2-dimethylpropylsulfanyl)-3-methylbutoxy]-4-methylpentanamide

N-(3,3-dimethylbutyl)-4-[3-(2,2-dimethylpropylsulfanyl)-3-methylbutoxy]-4-methylpentanamide (PubChem CID 134175289) has the molecular formula C22H45NO2S and a molecular weight of 387.67 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-4-[3-(2,2-dimethylpropylsulfanyl)-3-methylbutoxy]-4-methylpentanamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-4-[3-(2,2-dimethylpropylsulfanyl)-3-methylbutoxy]-4-methylpentanamide
PubChem CID134175289
Molecular FormulaC22H45NO2S
Molecular Weight387.67 g/mol
Exact Mass387.32
IUPAC NameN-(3,3-dimethylbutyl)-4-[3-(2,2-dimethylpropylsulfanyl)-3-methylbutoxy]-4-methylpentanamide
SMILESCC(C)(C)CCNC(=O)CCC(C)(C)OCCC(C)(C)SCC(C)(C)C
InChIInChI=1S/C22H45NO2S/c1-19(2,3)13-15-23-18(24)11-12-21(7,8)25-16-14-22(9,10)26-17-20(4,5)6/h11-17H2,1-10H3,(H,23,24)
InChIKeyLGBAEHMNFUJLFO-UHFFFAOYSA-N
XLogP6.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.67
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-butoxy-4-methyl-N-propylpentanamide
CID 156884877
N-(3,3-dimethylbutyl)butanamide
CID 115580246
N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 134167212
N-[3-[3-(ethylamino)-3-oxopropoxy]-3-methylbutyl]butanamide
CID 146942531
tert-butyl N-[2-methyl-4-[2-methyl-5-[[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butyl]amino]-5-oxopentan-2-yl]oxybutan-2-yl]carbamate
CID 170128014
4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methyl-N-[2-[2-methyl-4-[2-methyl-5-[2-[2-methyl-4-(2,6,6-trimethyl-5-oxoheptan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentan-2-yl]oxybutan-2-yl]oxyethyl]pentanamide
CID 138710128
N-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide
CID 139446931
N-(3,3-dimethylbutyl)-4-(methylamino)butanamide
CID 115738133
3-cyano-N-(3,3-dimethylbutyl)propanamide
CID 115173922
N-[2-(2-methoxyethoxy)ethyl]-4,4-dimethylpentanamide
CID 139430629
N-(3,3-dimethylbutyl)-2-hydroxyacetamide
CID 115140033
N-(5,5-dimethylhexyl)-4,4-dimethylpentanamide
CID 59197749

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-4-[3-(2,2-dimethylpropylsulfanyl)-3-methylbutoxy]-4-methylpentanamide?
The IUPAC name of N-(3,3-dimethylbutyl)-4-[3-(2,2-dimethylpropylsulfanyl)-3-methylbutoxy]-4-methylpentanamide (CID 134175289) is N-(3,3-dimethylbutyl)-4-[3-(2,2-dimethylpropylsulfanyl)-3-methylbutoxy]-4-methylpentanamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-4-[3-(2,2-dimethylpropylsulfanyl)-3-methylbutoxy]-4-methylpentanamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-4-[3-(2,2-dimethylpropylsulfanyl)-3-methylbutoxy]-4-methylpentanamide is CC(C)(C)CCNC(=O)CCC(C)(C)OCCC(C)(C)SCC(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutyl)-4-[3-(2,2-dimethylpropylsulfanyl)-3-methylbutoxy]-4-methylpentanamide?
The InChIKey is LGBAEHMNFUJLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO2S/c1-19(2,3)13-15-23-18(24)11-12-21(7,8)25-16-14-22(9,10)26-17-20(4,5)6/h11-17H2,1-10H3,(H,23,24).
What are the key properties of N-(3,3-dimethylbutyl)-4-[3-(2,2-dimethylpropylsulfanyl)-3-methylbutoxy]-4-methylpentanamide?
N-(3,3-dimethylbutyl)-4-[3-(2,2-dimethylpropylsulfanyl)-3-methylbutoxy]-4-methylpentanamide has a molecular weight of 387.67 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-4-[3-(2,2-dimethylpropylsulfanyl)-3-methylbutoxy]-4-methylpentanamide is sourced from PubChem (CID 134175289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).