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

C18H23BrN2O3 — CID 143735227

IUPACN-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxobutanamide
SMILESC[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC=O)C1
InChIInChI=1S/C18H23BrN2O3/c1-12-8-13(2)11-21(10-12)18(24)15-9-14(19)5-6-16(15)20-17(23)4-3-7-22/h5-7,9,12-13H,3-4,8,10-11H2,1-2H3,(H,20,23)/t12-,13+
InChIKeyKFWKXSLIZVOJHX-BETUJISGSA-N
MW395.30 g/mol
LogP3.48
Rot. Bonds5

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

N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxobutanamide (PubChem CID 143735227) has the molecular formula C18H23BrN2O3 and a molecular weight of 395.30 g/mol. Its IUPAC name is N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxobutanamide
PubChem CID143735227
Molecular FormulaC18H23BrN2O3
Molecular Weight395.30 g/mol
Exact Mass394.09
IUPAC NameN-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxobutanamide
SMILESC[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC=O)C1
InChIInChI=1S/C18H23BrN2O3/c1-12-8-13(2)11-21(10-12)18(24)15-9-14(19)5-6-16(15)20-17(23)4-3-7-22/h5-7,9,12-13H,3-4,8,10-11H2,1-2H3,(H,20,23)/t12-,13+
InChIKeyKFWKXSLIZVOJHX-BETUJISGSA-N
XLogP3.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxobutanamide?
The IUPAC name of N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxobutanamide (CID 143735227) is N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxobutanamide.
What is the SMILES notation for N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxobutanamide?
The canonical SMILES for N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxobutanamide is C[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC=O)C1.
What is the InChIKey of N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxobutanamide?
The InChIKey is KFWKXSLIZVOJHX-BETUJISGSA-N. The full InChI is InChI=1S/C18H23BrN2O3/c1-12-8-13(2)11-21(10-12)18(24)15-9-14(19)5-6-16(15)20-17(23)4-3-7-22/h5-7,9,12-13H,3-4,8,10-11H2,1-2H3,(H,20,23)/t12-,13+.
What are the key properties of N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxobutanamide?
N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxobutanamide has a molecular weight of 395.30 g/mol, XLogP of 3.48, 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-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxobutanamide is sourced from PubChem (CID 143735227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).