(5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide

C19H24BrNO2 — CID 98471165

IUPAC(5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide
SMILESO=C(NCCc1ccc(O)cc1)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C19H24BrNO2/c20-19-10-14-7-15(11-19)9-18(8-14,12-19)17(23)21-6-5-13-1-3-16(22)4-2-13/h1-4,14-15,22H,5-12H2,(H,21,23)/t14-,15-,18?,19?/m1/s1
InChIKeyYDJBLEIRXCOAKH-QAQJPARQSA-N
MW378.31 g/mol
LogP3.78
Rot. Bonds4

About (5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide

(5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide (PubChem CID 98471165) has the molecular formula C19H24BrNO2 and a molecular weight of 378.31 g/mol. Its IUPAC name is (5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide
PubChem CID98471165
Molecular FormulaC19H24BrNO2
Molecular Weight378.31 g/mol
Exact Mass377.10
IUPAC Name(5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide
SMILESO=C(NCCc1ccc(O)cc1)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C19H24BrNO2/c20-19-10-14-7-15(11-19)9-18(8-14,12-19)17(23)21-6-5-13-1-3-16(22)4-2-13/h1-4,14-15,22H,5-12H2,(H,21,23)/t14-,15-,18?,19?/m1/s1
InChIKeyYDJBLEIRXCOAKH-QAQJPARQSA-N
XLogP3.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R,7R)-3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide
CID 98392780
3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide
CID 102603623
(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide
CID 2384610
N-[2-(benzylsulfamoyl)ethyl]-3-bromoadamantane-1-carboxamide
CID 55795509
3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide
CID 78533747
(5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide
CID 98385845
(5R,7R)-3-bromo-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]adamantane-1-carboxamide
CID 99803798
3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide
CID 102603733
3-bromo-N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide
CID 134056530
(5S,7R)-3-(4-chlorophenyl)-N-[2-(3,4-dichlorophenyl)ethyl]adamantane-1-carboxamide
CID 102341548
(5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide
CID 99848104
N'-(3-bromoadamantane-1-carbonyl)furan-2-carbohydrazide
CID 4842706

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide (CID 98471165) is (5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide is O=C(NCCc1ccc(O)cc1)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of (5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide?
The InChIKey is YDJBLEIRXCOAKH-QAQJPARQSA-N. The full InChI is InChI=1S/C19H24BrNO2/c20-19-10-14-7-15(11-19)9-18(8-14,12-19)17(23)21-6-5-13-1-3-16(22)4-2-13/h1-4,14-15,22H,5-12H2,(H,21,23)/t14-,15-,18?,19?/m1/s1.
What are the key properties of (5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide?
(5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide has a molecular weight of 378.31 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 98471165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).