2-bromo-N-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-2-methylpropanamide

C19H29BrN2O2 — CID 100691005

IUPAC2-bromo-N-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-2-methylpropanamide
SMILESC[C@@H]1C[C@H](C)CN(CCOc2ccc(NC(=O)C(C)(C)Br)cc2)C1
InChIInChI=1S/C19H29BrN2O2/c1-14-11-15(2)13-22(12-14)9-10-24-17-7-5-16(6-8-17)21-18(23)19(3,4)20/h5-8,14-15H,9-13H2,1-4H3,(H,21,23)/t14-,15+
InChIKeyBQMPVJFUGXWTTB-GASCZTMLSA-N
MW397.36 g/mol
LogP4.16
Rot. Bonds6

About 2-bromo-N-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-2-methylpropanamide

2-bromo-N-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-2-methylpropanamide (PubChem CID 100691005) has the molecular formula C19H29BrN2O2 and a molecular weight of 397.36 g/mol. Its IUPAC name is 2-bromo-N-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-bromo-N-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-2-methylpropanamide
PubChem CID100691005
Molecular FormulaC19H29BrN2O2
Molecular Weight397.36 g/mol
Exact Mass396.14
IUPAC Name2-bromo-N-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-2-methylpropanamide
SMILESC[C@@H]1C[C@H](C)CN(CCOc2ccc(NC(=O)C(C)(C)Br)cc2)C1
InChIInChI=1S/C19H29BrN2O2/c1-14-11-15(2)13-22(12-14)9-10-24-17-7-5-16(6-8-17)21-18(23)19(3,4)20/h5-8,14-15H,9-13H2,1-4H3,(H,21,23)/t14-,15+
InChIKeyBQMPVJFUGXWTTB-GASCZTMLSA-N
XLogP4.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-2-methoxy-2-methylbutanamide
CID 100693908
(2R)-N-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-2-methoxy-2-methylbutanamide
CID 100693894
N-[4-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]phenyl]-2-ethoxy-2,4-dimethylpentanamide
CID 133246563
N-[4-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]phenyl]-1-methoxycyclopentane-1-carboxamide
CID 133246116
1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone
CID 7380342
4-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]benzohydrazide
CID 63569886
2,2,2-trichloro-N-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]acetamide
CID 133179595
2-bromo-N-(4-butoxyphenyl)-2-methylpropanamide
CID 71668805
(2S)-2-methoxy-2-methyl-N-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]butanamide
CID 125060717
N-[4-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]phenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 133188335
2-methyl-N-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-2-propoxypropanamide
CID 133246929
N-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100668537

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-2-methylpropanamide?
The IUPAC name of 2-bromo-N-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-2-methylpropanamide (CID 100691005) is 2-bromo-N-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-2-methylpropanamide.
What is the SMILES notation for 2-bromo-N-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-2-methylpropanamide?
The canonical SMILES for 2-bromo-N-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-2-methylpropanamide is C[C@@H]1C[C@H](C)CN(CCOc2ccc(NC(=O)C(C)(C)Br)cc2)C1.
What is the InChIKey of 2-bromo-N-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-2-methylpropanamide?
The InChIKey is BQMPVJFUGXWTTB-GASCZTMLSA-N. The full InChI is InChI=1S/C19H29BrN2O2/c1-14-11-15(2)13-22(12-14)9-10-24-17-7-5-16(6-8-17)21-18(23)19(3,4)20/h5-8,14-15H,9-13H2,1-4H3,(H,21,23)/t14-,15+.
What are the key properties of 2-bromo-N-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-2-methylpropanamide?
2-bromo-N-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-2-methylpropanamide has a molecular weight of 397.36 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-2-methylpropanamide is sourced from PubChem (CID 100691005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).