N-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-2-[(2R)-2-[(1R)-1-hydroxyethyl]piperidin-1-yl]acetamide

C20H33BrN2O2 — CID 124857570

IUPACN-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-2-[(2R)-2-[(1R)-1-hydroxyethyl]piperidin-1-yl]acetamide
SMILESC[C@@H](O)[C@H]1CCCCN1CC(=O)NCC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C20H33BrN2O2/c1-14(24)17-4-2-3-5-23(17)11-18(25)22-13-19-7-15-6-16(8-19)10-20(21,9-15)12-19/h14-17,24H,2-13H2,1H3,(H,22,25)/t14-,15-,16-,17-,19?,20?/m1/s1
InChIKeyFHHNKFTWOOIZJQ-AEYPOQCISA-N
MW413.40 g/mol
LogP3.07
Rot. Bonds5

About N-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-2-[(2R)-2-[(1R)-1-hydroxyethyl]piperidin-1-yl]acetamide

N-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-2-[(2R)-2-[(1R)-1-hydroxyethyl]piperidin-1-yl]acetamide (PubChem CID 124857570) has the molecular formula C20H33BrN2O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is N-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-2-[(2R)-2-[(1R)-1-hydroxyethyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-2-[(2R)-2-[(1R)-1-hydroxyethyl]piperidin-1-yl]acetamide
PubChem CID124857570
Molecular FormulaC20H33BrN2O2
Molecular Weight413.40 g/mol
Exact Mass412.17
IUPAC NameN-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-2-[(2R)-2-[(1R)-1-hydroxyethyl]piperidin-1-yl]acetamide
SMILESC[C@@H](O)[C@H]1CCCCN1CC(=O)NCC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C20H33BrN2O2/c1-14(24)17-4-2-3-5-23(17)11-18(25)22-13-19-7-15-6-16(8-19)10-20(21,9-15)12-19/h14-17,24H,2-13H2,1H3,(H,22,25)/t14-,15-,16-,17-,19?,20?/m1/s1
InChIKeyFHHNKFTWOOIZJQ-AEYPOQCISA-N
XLogP3.07
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantylmethyl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 8583065
2-[2-(1-hydroxyethyl)piperidin-1-yl]-N-propylacetamide
CID 111107007
2-[2-(1-hydroxyethyl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 111107052
N-cyclopentyl-2-[(2S)-2-[(1R)-1-hydroxyethyl]piperidin-1-yl]acetamide
CID 95321220
2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide
CID 18313532
N-(1-cyanocyclohexyl)-2-[2-(1-hydroxyethyl)piperidin-1-yl]acetamide
CID 111106823
2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide
CID 21268392
(1S)-1-[(2S)-1-(2-bromoprop-2-enyl)piperidin-2-yl]ethanol
CID 95321466
(1R)-1-[(2R)-1-(2-bromoprop-2-enyl)piperidin-2-yl]ethanol
CID 95321469
N-ethyl-3-[2-(1-hydroxyethyl)piperidin-1-yl]propanamide
CID 111107076
2-[2-(1-hydroxyethyl)piperidin-1-yl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide
CID 111487922
tert-butyl 2-[2-(1-hydroxyethyl)piperidin-1-yl]acetate
CID 111106840

Frequently Asked Questions

What is the IUPAC name of N-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-2-[(2R)-2-[(1R)-1-hydroxyethyl]piperidin-1-yl]acetamide?
The IUPAC name of N-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-2-[(2R)-2-[(1R)-1-hydroxyethyl]piperidin-1-yl]acetamide (CID 124857570) is N-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-2-[(2R)-2-[(1R)-1-hydroxyethyl]piperidin-1-yl]acetamide.
What is the SMILES notation for N-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-2-[(2R)-2-[(1R)-1-hydroxyethyl]piperidin-1-yl]acetamide?
The canonical SMILES for N-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-2-[(2R)-2-[(1R)-1-hydroxyethyl]piperidin-1-yl]acetamide is C[C@@H](O)[C@H]1CCCCN1CC(=O)NCC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of N-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-2-[(2R)-2-[(1R)-1-hydroxyethyl]piperidin-1-yl]acetamide?
The InChIKey is FHHNKFTWOOIZJQ-AEYPOQCISA-N. The full InChI is InChI=1S/C20H33BrN2O2/c1-14(24)17-4-2-3-5-23(17)11-18(25)22-13-19-7-15-6-16(8-19)10-20(21,9-15)12-19/h14-17,24H,2-13H2,1H3,(H,22,25)/t14-,15-,16-,17-,19?,20?/m1/s1.
What are the key properties of N-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-2-[(2R)-2-[(1R)-1-hydroxyethyl]piperidin-1-yl]acetamide?
N-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-2-[(2R)-2-[(1R)-1-hydroxyethyl]piperidin-1-yl]acetamide has a molecular weight of 413.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-2-[(2R)-2-[(1R)-1-hydroxyethyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 124857570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).