N-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-N',N'-dimethylbutanediamide

C20H28BrN3O3 — CID 24880586

IUPACN-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-N',N'-dimethylbutanediamide
SMILESC[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)N(C)C)C1
InChIInChI=1S/C20H28BrN3O3/c1-13-9-14(2)12-24(11-13)20(27)16-10-15(21)5-6-17(16)22-18(25)7-8-19(26)23(3)4/h5-6,10,13-14H,7-9,11-12H2,1-4H3,(H,22,25)/t13-,14+
InChIKeyZCRJNMNWMYXWRH-OKILXGFUSA-N
MW438.37 g/mol
LogP3.37
Rot. Bonds5

About N-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-N',N'-dimethylbutanediamide

N-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-N',N'-dimethylbutanediamide (PubChem CID 24880586) has the molecular formula C20H28BrN3O3 and a molecular weight of 438.37 g/mol. Its IUPAC name is N-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-N',N'-dimethylbutanediamide.

Molecular Properties

Compound NameN-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-N',N'-dimethylbutanediamide
PubChem CID24880586
Molecular FormulaC20H28BrN3O3
Molecular Weight438.37 g/mol
Exact Mass437.13
IUPAC NameN-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-N',N'-dimethylbutanediamide
SMILESC[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)N(C)C)C1
InChIInChI=1S/C20H28BrN3O3/c1-13-9-14(2)12-24(11-13)20(27)16-10-15(21)5-6-17(16)22-18(25)7-8-19(26)23(3)4/h5-6,10,13-14H,7-9,11-12H2,1-4H3,(H,22,25)/t13-,14+
InChIKeyZCRJNMNWMYXWRH-OKILXGFUSA-N
XLogP3.37
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-N',N'-dimethylbutanediamide?
The IUPAC name of N-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-N',N'-dimethylbutanediamide (CID 24880586) is N-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-N',N'-dimethylbutanediamide.
What is the SMILES notation for N-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-N',N'-dimethylbutanediamide?
The canonical SMILES for N-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-N',N'-dimethylbutanediamide is C[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)N(C)C)C1.
What is the InChIKey of N-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-N',N'-dimethylbutanediamide?
The InChIKey is ZCRJNMNWMYXWRH-OKILXGFUSA-N. The full InChI is InChI=1S/C20H28BrN3O3/c1-13-9-14(2)12-24(11-13)20(27)16-10-15(21)5-6-17(16)22-18(25)7-8-19(26)23(3)4/h5-6,10,13-14H,7-9,11-12H2,1-4H3,(H,22,25)/t13-,14+.
What are the key properties of N-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-N',N'-dimethylbutanediamide?
N-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-N',N'-dimethylbutanediamide has a molecular weight of 438.37 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-N',N'-dimethylbutanediamide is sourced from PubChem (CID 24880586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).