3-bromo-N-ethyl-N-[1-(3-methoxyphenyl)ethyl]adamantane-1-carboxamide

C22H30BrNO2 — CID 55592209

IUPAC3-bromo-N-ethyl-N-[1-(3-methoxyphenyl)ethyl]adamantane-1-carboxamide
SMILESCCN(C(=O)C12CC3CC(CC(Br)(C3)C1)C2)C(C)c1cccc(OC)c1
InChIInChI=1S/C22H30BrNO2/c1-4-24(15(2)18-6-5-7-19(9-18)26-3)20(25)21-10-16-8-17(11-21)13-22(23,12-16)14-21/h5-7,9,15-17H,4,8,10-14H2,1-3H3
InChIKeySHCSFPQQXNSAPY-UHFFFAOYSA-N
MW420.39 g/mol
LogP5.34
Rot. Bonds5

About 3-bromo-N-ethyl-N-[1-(3-methoxyphenyl)ethyl]adamantane-1-carboxamide

3-bromo-N-ethyl-N-[1-(3-methoxyphenyl)ethyl]adamantane-1-carboxamide (PubChem CID 55592209) has the molecular formula C22H30BrNO2 and a molecular weight of 420.39 g/mol. Its IUPAC name is 3-bromo-N-ethyl-N-[1-(3-methoxyphenyl)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-bromo-N-ethyl-N-[1-(3-methoxyphenyl)ethyl]adamantane-1-carboxamide
PubChem CID55592209
Molecular FormulaC22H30BrNO2
Molecular Weight420.39 g/mol
Exact Mass419.15
IUPAC Name3-bromo-N-ethyl-N-[1-(3-methoxyphenyl)ethyl]adamantane-1-carboxamide
SMILESCCN(C(=O)C12CC3CC(CC(Br)(C3)C1)C2)C(C)c1cccc(OC)c1
InChIInChI=1S/C22H30BrNO2/c1-4-24(15(2)18-6-5-7-19(9-18)26-3)20(25)21-10-16-8-17(11-21)13-22(23,12-16)14-21/h5-7,9,15-17H,4,8,10-14H2,1-3H3
InChIKeySHCSFPQQXNSAPY-UHFFFAOYSA-N
XLogP5.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.39
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2R)-2-[ethyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125131878
N-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]oxane-4-carboxamide
CID 52574182
2-amino-N-ethyl-N-[1-(3-methoxyphenyl)ethyl]acetamide;hydrochloride
CID 119295043
N-ethyl-N-[1-(3-methoxyphenyl)ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55593136
N-ethyl-N-[1-(3-methoxyphenyl)ethyl]-2,5-dimethylbenzamide
CID 55591908
2-(2-bromophenoxy)-N-ethyl-N-[1-(3-methoxyphenyl)ethyl]acetamide
CID 112821920
(5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 7698259
N-ethyl-3-iodo-N-[1-(3-methoxyphenyl)ethyl]benzamide
CID 55593336
N-ethyl-1-ethylsulfonyl-N-[1-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 75807755
N-ethyl-2-(3-fluorophenoxy)-N-[1-(3-methoxyphenyl)ethyl]propanamide
CID 78853259
3-[[ethyl-[1-(3-methoxyphenyl)ethyl]carbamoyl]amino]propanoic acid
CID 122019316
N-ethyl-2,4-difluoro-N-[1-(3-methoxyphenyl)ethyl]benzamide
CID 75807721

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-ethyl-N-[1-(3-methoxyphenyl)ethyl]adamantane-1-carboxamide?
The IUPAC name of 3-bromo-N-ethyl-N-[1-(3-methoxyphenyl)ethyl]adamantane-1-carboxamide (CID 55592209) is 3-bromo-N-ethyl-N-[1-(3-methoxyphenyl)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-bromo-N-ethyl-N-[1-(3-methoxyphenyl)ethyl]adamantane-1-carboxamide?
The canonical SMILES for 3-bromo-N-ethyl-N-[1-(3-methoxyphenyl)ethyl]adamantane-1-carboxamide is CCN(C(=O)C12CC3CC(CC(Br)(C3)C1)C2)C(C)c1cccc(OC)c1.
What is the InChIKey of 3-bromo-N-ethyl-N-[1-(3-methoxyphenyl)ethyl]adamantane-1-carboxamide?
The InChIKey is SHCSFPQQXNSAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrNO2/c1-4-24(15(2)18-6-5-7-19(9-18)26-3)20(25)21-10-16-8-17(11-21)13-22(23,12-16)14-21/h5-7,9,15-17H,4,8,10-14H2,1-3H3.
What are the key properties of 3-bromo-N-ethyl-N-[1-(3-methoxyphenyl)ethyl]adamantane-1-carboxamide?
3-bromo-N-ethyl-N-[1-(3-methoxyphenyl)ethyl]adamantane-1-carboxamide has a molecular weight of 420.39 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-ethyl-N-[1-(3-methoxyphenyl)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 55592209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).