1-(2-bromo-3-methylbutanoyl)-N-ethylpiperidine-4-carboxamide

C13H23BrN2O2 — CID 54875467

IUPAC1-(2-bromo-3-methylbutanoyl)-N-ethylpiperidine-4-carboxamide
SMILESCCNC(=O)C1CCN(C(=O)C(Br)C(C)C)CC1
InChIInChI=1S/C13H23BrN2O2/c1-4-15-12(17)10-5-7-16(8-6-10)13(18)11(14)9(2)3/h9-11H,4-8H2,1-3H3,(H,15,17)
InChIKeyDBBPVWOYVOSAAO-UHFFFAOYSA-N
MW319.24 g/mol
LogP1.78
Rot. Bonds4

About 1-(2-bromo-3-methylbutanoyl)-N-ethylpiperidine-4-carboxamide

1-(2-bromo-3-methylbutanoyl)-N-ethylpiperidine-4-carboxamide (PubChem CID 54875467) has the molecular formula C13H23BrN2O2 and a molecular weight of 319.24 g/mol. Its IUPAC name is 1-(2-bromo-3-methylbutanoyl)-N-ethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-bromo-3-methylbutanoyl)-N-ethylpiperidine-4-carboxamide
PubChem CID54875467
Molecular FormulaC13H23BrN2O2
Molecular Weight319.24 g/mol
Exact Mass318.09
IUPAC Name1-(2-bromo-3-methylbutanoyl)-N-ethylpiperidine-4-carboxamide
SMILESCCNC(=O)C1CCN(C(=O)C(Br)C(C)C)CC1
InChIInChI=1S/C13H23BrN2O2/c1-4-15-12(17)10-5-7-16(8-6-10)13(18)11(14)9(2)3/h9-11H,4-8H2,1-3H3,(H,15,17)
InChIKeyDBBPVWOYVOSAAO-UHFFFAOYSA-N
XLogP1.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-3-methylbutanoyl)-N-methylpiperidine-4-carboxamide
CID 43578941
4-amino-5-[4-(ethylcarbamoyl)piperidin-1-yl]-5-oxopentanoic acid
CID 64890678
N-(2-hydroxypropyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 43418235
N-ethyl-1-propan-2-ylsulfonylpiperidine-4-carboxamide
CID 61356516
1-[3-(aminomethyl)pentanoyl]-N-ethylpiperidine-4-carboxamide
CID 81087190
3-[4-(ethylcarbamoyl)piperidine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 103550405
N-ethyl-1-(2-methylpropanoyl)piperidine-3-carboxamide
CID 60753425
1-acetyl-N-(2-hydroxypropyl)piperidine-4-carboxamide
CID 43392752
4-[4-(ethylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 65302523
(3R)-N-ethyl-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxamide
CID 95318260
N-(2-chloroprop-2-enyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 113238678
1-[(2S)-2-aminopropanoyl]-N-(3-hydroxypropyl)piperidine-4-carboxamide
CID 93376438

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylbutanoyl)-N-ethylpiperidine-4-carboxamide?
The IUPAC name of 1-(2-bromo-3-methylbutanoyl)-N-ethylpiperidine-4-carboxamide (CID 54875467) is 1-(2-bromo-3-methylbutanoyl)-N-ethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(2-bromo-3-methylbutanoyl)-N-ethylpiperidine-4-carboxamide?
The canonical SMILES for 1-(2-bromo-3-methylbutanoyl)-N-ethylpiperidine-4-carboxamide is CCNC(=O)C1CCN(C(=O)C(Br)C(C)C)CC1.
What is the InChIKey of 1-(2-bromo-3-methylbutanoyl)-N-ethylpiperidine-4-carboxamide?
The InChIKey is DBBPVWOYVOSAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2O2/c1-4-15-12(17)10-5-7-16(8-6-10)13(18)11(14)9(2)3/h9-11H,4-8H2,1-3H3,(H,15,17).
What are the key properties of 1-(2-bromo-3-methylbutanoyl)-N-ethylpiperidine-4-carboxamide?
1-(2-bromo-3-methylbutanoyl)-N-ethylpiperidine-4-carboxamide has a molecular weight of 319.24 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methylbutanoyl)-N-ethylpiperidine-4-carboxamide is sourced from PubChem (CID 54875467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).