(5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide

C21H29BrN2O — CID 99848104

IUPAC(5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide
SMILESCN(C)[C@H](CNC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccccc1
InChIInChI=1S/C21H29BrN2O/c1-24(2)18(17-6-4-3-5-7-17)13-23-19(25)20-9-15-8-16(10-20)12-21(22,11-15)14-20/h3-7,15-16,18H,8-14H2,1-2H3,(H,23,25)/t15-,16-,18-,20?,21?/m1/s1
InChIKeyYNBHFAGUCCELGH-FCHMRMGVSA-N
MW405.38 g/mol
LogP4.14
Rot. Bonds5

About (5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide

(5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide (PubChem CID 99848104) has the molecular formula C21H29BrN2O and a molecular weight of 405.38 g/mol. Its IUPAC name is (5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide
PubChem CID99848104
Molecular FormulaC21H29BrN2O
Molecular Weight405.38 g/mol
Exact Mass404.15
IUPAC Name(5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide
SMILESCN(C)[C@H](CNC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccccc1
InChIInChI=1S/C21H29BrN2O/c1-24(2)18(17-6-4-3-5-7-17)13-23-19(25)20-9-15-8-16(10-20)12-21(22,11-15)14-20/h3-7,15-16,18H,8-14H2,1-2H3,(H,23,25)/t15-,16-,18-,20?,21?/m1/s1
InChIKeyYNBHFAGUCCELGH-FCHMRMGVSA-N
XLogP4.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3-bromoadamantane-1-carbonyl)amino]-3-phenylpropanoate
CID 55454570
N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]adamantane-1-carboxamide
CID 39951386
(5S,7R)-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 51585058
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]adamantane-1-carboxamide
CID 4807610
3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide
CID 78533747
N-(2-anilino-2-oxoethyl)-3-bromo-N-methyladamantane-1-carboxamide
CID 51114247
3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide
CID 102603623
3-bromo-N',N'-dimethyladamantane-1-carbohydrazide
CID 5120362
3-acetamido-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]adamantane-1-carboxamide
CID 4842764
N-[2-(benzylsulfamoyl)ethyl]-3-bromoadamantane-1-carboxamide
CID 55795509
1-amino-N-[2-(dimethylamino)-2-phenylethyl]cyclohexane-1-carboxamide
CID 61250903
(5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide
CID 98471165

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide (CID 99848104) is (5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide is CN(C)[C@H](CNC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccccc1.
What is the InChIKey of (5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide?
The InChIKey is YNBHFAGUCCELGH-FCHMRMGVSA-N. The full InChI is InChI=1S/C21H29BrN2O/c1-24(2)18(17-6-4-3-5-7-17)13-23-19(25)20-9-15-8-16(10-20)12-21(22,11-15)14-20/h3-7,15-16,18H,8-14H2,1-2H3,(H,23,25)/t15-,16-,18-,20?,21?/m1/s1.
What are the key properties of (5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide?
(5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide has a molecular weight of 405.38 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide is sourced from PubChem (CID 99848104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).