3,5,5-trimethyl-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]hexanamide

C22H36N2O2 — CID 42703731

IUPAC3,5,5-trimethyl-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]hexanamide
SMILESCC(CC(=O)NC(C(=O)NCCc1ccccc1)C(C)C)CC(C)(C)C
InChIInChI=1S/C22H36N2O2/c1-16(2)20(24-19(25)14-17(3)15-22(4,5)6)21(26)23-13-12-18-10-8-7-9-11-18/h7-11,16-17,20H,12-15H2,1-6H3,(H,23,26)(H,24,25)
InChIKeyOBGWFYZKXGIIKC-UHFFFAOYSA-N
MW360.54 g/mol
LogP3.95
Rot. Bonds9

About 3,5,5-trimethyl-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]hexanamide

3,5,5-trimethyl-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]hexanamide (PubChem CID 42703731) has the molecular formula C22H36N2O2 and a molecular weight of 360.54 g/mol. Its IUPAC name is 3,5,5-trimethyl-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]hexanamide.

Molecular Properties

Compound Name3,5,5-trimethyl-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]hexanamide
PubChem CID42703731
Molecular FormulaC22H36N2O2
Molecular Weight360.54 g/mol
Exact Mass360.28
IUPAC Name3,5,5-trimethyl-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]hexanamide
SMILESCC(CC(=O)NC(C(=O)NCCc1ccccc1)C(C)C)CC(C)(C)C
InChIInChI=1S/C22H36N2O2/c1-16(2)20(24-19(25)14-17(3)15-22(4,5)6)21(26)23-13-12-18-10-8-7-9-11-18/h7-11,16-17,20H,12-15H2,1-6H3,(H,23,26)(H,24,25)
InChIKeyOBGWFYZKXGIIKC-UHFFFAOYSA-N
XLogP3.95
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5,5-trimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]hexanamide
CID 42703747
4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide
CID 123512193
(3S)-3,4,4-trimethyl-N-(2-phenylethyl)pentanamide
CID 97019359
4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 119168687
3-methyl-N-(2-phenylethyl)-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanamide
CID 42703737
(3R)-3,5,5-trimethyl-N-[(2S)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]hexanamide
CID 7347910
4-amino-3-methyl-N-(2-phenylethyl)butanamide
CID 81070116
N-(2-aminoethyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide;hydrochloride
CID 119382456
N-[2-(2-bromophenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 49003014
3-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-[(2-phenylacetyl)amino]butanamide
CID 84941976
2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide
CID 55544274
N-[2-(ethylamino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 17471911

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]hexanamide?
The IUPAC name of 3,5,5-trimethyl-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]hexanamide (CID 42703731) is 3,5,5-trimethyl-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]hexanamide.
What is the SMILES notation for 3,5,5-trimethyl-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]hexanamide?
The canonical SMILES for 3,5,5-trimethyl-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]hexanamide is CC(CC(=O)NC(C(=O)NCCc1ccccc1)C(C)C)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]hexanamide?
The InChIKey is OBGWFYZKXGIIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O2/c1-16(2)20(24-19(25)14-17(3)15-22(4,5)6)21(26)23-13-12-18-10-8-7-9-11-18/h7-11,16-17,20H,12-15H2,1-6H3,(H,23,26)(H,24,25).
What are the key properties of 3,5,5-trimethyl-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]hexanamide?
3,5,5-trimethyl-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]hexanamide has a molecular weight of 360.54 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]hexanamide is sourced from PubChem (CID 42703731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).