7-bromo-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]heptanamide

C18H33BrN2O2 — CID 166823528

IUPAC7-bromo-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]heptanamide
SMILESCC1CCCN1C(=O)C(NC(=O)CCCCCCBr)C(C)(C)C
InChIInChI=1S/C18H33BrN2O2/c1-14-10-9-13-21(14)17(23)16(18(2,3)4)20-15(22)11-7-5-6-8-12-19/h14,16H,5-13H2,1-4H3,(H,20,22)
InChIKeyGLIUASIDFXUVMC-UHFFFAOYSA-N
MW389.38 g/mol
LogP3.87
Rot. Bonds8

About 7-bromo-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]heptanamide

7-bromo-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]heptanamide (PubChem CID 166823528) has the molecular formula C18H33BrN2O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 7-bromo-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]heptanamide.

Molecular Properties

Compound Name7-bromo-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]heptanamide
PubChem CID166823528
Molecular FormulaC18H33BrN2O2
Molecular Weight389.38 g/mol
Exact Mass388.17
IUPAC Name7-bromo-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]heptanamide
SMILESCC1CCCN1C(=O)C(NC(=O)CCCCCCBr)C(C)(C)C
InChIInChI=1S/C18H33BrN2O2/c1-14-10-9-13-21(14)17(23)16(18(2,3)4)20-15(22)11-7-5-6-8-12-19/h14,16H,5-13H2,1-4H3,(H,20,22)
InChIKeyGLIUASIDFXUVMC-UHFFFAOYSA-N
XLogP3.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-8-oxooctanoate
CID 170412054
N-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-4-oxobutyl]-N-methyldec-9-ynamide
CID 167519604
N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 176699952
3,3-dimethyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 21057232
N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]-4-[4-(4-formylphenyl)phenoxy]butanamide
CID 146398361
2-(ethylamino)-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 142517218
N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[3-[3-fluoro-2-(fluoromethyl)propyl]-3-azaspiro[5.5]undecan-9-yl]acetamide
CID 178018651
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[5-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-5-oxopentyl]piperidine-4-carboxamide
CID 166979210
2-[4-(2-acetyl-2-azaspiro[3.3]heptan-6-yl)piperazin-1-yl]-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]acetamide
CID 145261858
(2S)-3,3-dimethyl-2-[(2-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 61188083
N-[3,3-dimethyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide
CID 143330081
cyclopropylmethyl 2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3-ethylpentanoate
CID 143102317

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]heptanamide?
The IUPAC name of 7-bromo-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]heptanamide (CID 166823528) is 7-bromo-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]heptanamide.
What is the SMILES notation for 7-bromo-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]heptanamide?
The canonical SMILES for 7-bromo-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]heptanamide is CC1CCCN1C(=O)C(NC(=O)CCCCCCBr)C(C)(C)C.
What is the InChIKey of 7-bromo-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]heptanamide?
The InChIKey is GLIUASIDFXUVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33BrN2O2/c1-14-10-9-13-21(14)17(23)16(18(2,3)4)20-15(22)11-7-5-6-8-12-19/h14,16H,5-13H2,1-4H3,(H,20,22).
What are the key properties of 7-bromo-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]heptanamide?
7-bromo-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]heptanamide has a molecular weight of 389.38 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]heptanamide is sourced from PubChem (CID 166823528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).