2-[3,3-dimethylbutanoyl(methyl)amino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide

C18H35N3O3 — CID 137392136

IUPAC2-[3,3-dimethylbutanoyl(methyl)amino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide
SMILESCNCCNC(=O)C(CC(=O)C(C)(C)C)N(C)C(=O)CC(C)(C)C
InChIInChI=1S/C18H35N3O3/c1-17(2,3)12-15(23)21(8)13(11-14(22)18(4,5)6)16(24)20-10-9-19-7/h13,19H,9-12H2,1-8H3,(H,20,24)
InChIKeyFZMIYCCRHAZPOT-UHFFFAOYSA-N
MW341.50 g/mol
LogP1.59
Rot. Bonds8

About 2-[3,3-dimethylbutanoyl(methyl)amino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide

2-[3,3-dimethylbutanoyl(methyl)amino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide (PubChem CID 137392136) has the molecular formula C18H35N3O3 and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-[3,3-dimethylbutanoyl(methyl)amino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide.

Molecular Properties

Compound Name2-[3,3-dimethylbutanoyl(methyl)amino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide
PubChem CID137392136
Molecular FormulaC18H35N3O3
Molecular Weight341.50 g/mol
Exact Mass341.27
IUPAC Name2-[3,3-dimethylbutanoyl(methyl)amino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide
SMILESCNCCNC(=O)C(CC(=O)C(C)(C)C)N(C)C(=O)CC(C)(C)C
InChIInChI=1S/C18H35N3O3/c1-17(2,3)12-15(23)21(8)13(11-14(22)18(4,5)6)16(24)20-10-9-19-7/h13,19H,9-12H2,1-8H3,(H,20,24)
InChIKeyFZMIYCCRHAZPOT-UHFFFAOYSA-N
XLogP1.59
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide
CID 146233320
N-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-6,6-dimethyl-4-oxoheptanamide
CID 177080660
2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide
CID 137392219
N-[2-(dimethylamino)ethyl]-5,5-dimethyl-2-[methyl(prop-2-enoyl)amino]-4-oxohexanamide
CID 163637870
4-[2-(methylamino)ethylamino]-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxobutanoic acid
CID 123487806
5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide
CID 123850172
(2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide
CID 146233349
N-methyl-N-[1-[3-(methylamino)propylamino]-1,4-dioxopentan-2-yl]heptanamide
CID 171836170
(2S)-6-(tert-butylamino)-2-[3,3-dimethylbutanoyl(methyl)amino]hexanoic acid
CID 140938920
N-[1-(2-aminoethylamino)-5,5-dimethyl-1,4-dioxohexan-2-yl]-3-(2,2-dimethylpropanoylamino)-N-methylcyclopentane-1-carboxamide
CID 163927727
5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxo-N-(2-sulfanylethyl)hexanamide
CID 130466649
methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 155654768

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethylbutanoyl(methyl)amino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide?
The IUPAC name of 2-[3,3-dimethylbutanoyl(methyl)amino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide (CID 137392136) is 2-[3,3-dimethylbutanoyl(methyl)amino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide.
What is the SMILES notation for 2-[3,3-dimethylbutanoyl(methyl)amino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide?
The canonical SMILES for 2-[3,3-dimethylbutanoyl(methyl)amino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide is CNCCNC(=O)C(CC(=O)C(C)(C)C)N(C)C(=O)CC(C)(C)C.
What is the InChIKey of 2-[3,3-dimethylbutanoyl(methyl)amino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide?
The InChIKey is FZMIYCCRHAZPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O3/c1-17(2,3)12-15(23)21(8)13(11-14(22)18(4,5)6)16(24)20-10-9-19-7/h13,19H,9-12H2,1-8H3,(H,20,24).
What are the key properties of 2-[3,3-dimethylbutanoyl(methyl)amino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide?
2-[3,3-dimethylbutanoyl(methyl)amino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide has a molecular weight of 341.50 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethylbutanoyl(methyl)amino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide is sourced from PubChem (CID 137392136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).