4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-N,N-dimethylbenzamide

C21H27BrN2O2 — CID 8698806

IUPAC4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)CC23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1
InChIInChI=1S/C21H27BrN2O2/c1-24(2)19(26)16-3-5-17(6-4-16)23-18(25)12-20-8-14-7-15(9-20)11-21(22,10-14)13-20/h3-6,14-15H,7-13H2,1-2H3,(H,23,25)/t14-,15+,20?,21?
InChIKeyOJIBAUNOIQBEOQ-XFKLWTPLSA-N
MW419.36 g/mol
LogP4.45
Rot. Bonds4

About 4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-N,N-dimethylbenzamide

4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-N,N-dimethylbenzamide (PubChem CID 8698806) has the molecular formula C21H27BrN2O2 and a molecular weight of 419.36 g/mol. Its IUPAC name is 4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-N,N-dimethylbenzamide
PubChem CID8698806
Molecular FormulaC21H27BrN2O2
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)CC23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1
InChIInChI=1S/C21H27BrN2O2/c1-24(2)19(26)16-3-5-17(6-4-16)23-18(25)12-20-8-14-7-15(9-20)11-21(22,10-14)13-20/h3-6,14-15H,7-13H2,1-2H3,(H,23,25)/t14-,15+,20?,21?
InChIKeyOJIBAUNOIQBEOQ-XFKLWTPLSA-N
XLogP4.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 54.45
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

4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]benzamide
CID 2370309
2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxyphenyl)acetamide
CID 98144134
2-(1-adamantyl)-N-[4-[2-(dimethylcarbamoylamino)ethyl]phenyl]acetamide
CID 166321688
N,N'-bis[4-(dimethylcarbamoyl)phenyl]propanediamide
CID 17368155
2-(3-bromo-1-adamantyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 102603283
N-(2-anilino-2-oxoethyl)-3-bromo-N-methyladamantane-1-carboxamide
CID 51114247
2-(3-bromo-1-adamantyl)-N-(2-propoxyphenyl)acetamide
CID 42997776
2-[(5R,7R)-3-bromo-1-adamantyl]-N-(6-imidazol-1-yl-3-pyridinyl)acetamide
CID 98407219
2-[(5R,7R)-3-bromo-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide
CID 98125965
2-[(5R,7R)-3-bromo-1-adamantyl]-N-(2-chloro-4,5-dimethoxyphenyl)acetamide
CID 98341333
N-[4-[[2-(3-hydroxy-1-adamantyl)acetyl]amino]phenyl]-3-methylbutanamide
CID 42944699
2-(3-bromo-1-adamantyl)-N-[2-(difluoromethoxy)phenyl]acetamide
CID 4005768

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-N,N-dimethylbenzamide (CID 8698806) is 4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=O)CC23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1.
What is the InChIKey of 4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-N,N-dimethylbenzamide?
The InChIKey is OJIBAUNOIQBEOQ-XFKLWTPLSA-N. The full InChI is InChI=1S/C21H27BrN2O2/c1-24(2)19(26)16-3-5-17(6-4-16)23-18(25)12-20-8-14-7-15(9-20)11-21(22,10-14)13-20/h3-6,14-15H,7-13H2,1-2H3,(H,23,25)/t14-,15+,20?,21?.
What are the key properties of 4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-N,N-dimethylbenzamide?
4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-N,N-dimethylbenzamide has a molecular weight of 419.36 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 8698806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).