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

C19H23BrN2O2 — CID 2370309

IUPAC4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CC23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1
InChIInChI=1S/C19H23BrN2O2/c20-19-8-12-5-13(9-19)7-18(6-12,11-19)10-16(23)22-15-3-1-14(2-4-15)17(21)24/h1-4,12-13H,5-11H2,(H2,21,24)(H,22,23)/t12-,13+,18?,19?
InChIKeyRAILBAXICQKLOZ-NFAYLAGKSA-N
MW391.31 g/mol
LogP3.85
Rot. Bonds4

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

4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]benzamide (PubChem CID 2370309) has the molecular formula C19H23BrN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is 4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]benzamide
PubChem CID2370309
Molecular FormulaC19H23BrN2O2
Molecular Weight391.31 g/mol
Exact Mass390.09
IUPAC Name4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CC23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1
InChIInChI=1S/C19H23BrN2O2/c20-19-8-12-5-13(9-19)7-18(6-12,11-19)10-16(23)22-15-3-1-14(2-4-15)17(21)24/h1-4,12-13H,5-11H2,(H2,21,24)(H,22,23)/t12-,13+,18?,19?
InChIKeyRAILBAXICQKLOZ-NFAYLAGKSA-N
XLogP3.85
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 53.85
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

4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-N,N-dimethylbenzamide
CID 8698806
4-(1-adamantylmethylcarbamoylamino)benzamide
CID 108870439
[2-(4-carbamoylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3894790
2-(1-adamantyl)-N-(4-aminophenyl)acetamide
CID 79987888
2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxyphenyl)acetamide
CID 98144134
2-[[2-(3-bromo-1-adamantyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4831139
2-(3-bromo-1-adamantyl)-N-[2-(difluoromethoxy)phenyl]acetamide
CID 4005768
2-(3-hydroxy-1-adamantyl)-N-phenylacetamide
CID 18104229
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-(3-bromo-1-adamantyl)-N-(2-propoxyphenyl)acetamide
CID 42997776
[2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 98590609

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]benzamide (CID 2370309) is 4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]benzamide is NC(=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]benzamide?
The InChIKey is RAILBAXICQKLOZ-NFAYLAGKSA-N. The full InChI is InChI=1S/C19H23BrN2O2/c20-19-8-12-5-13(9-19)7-18(6-12,11-19)10-16(23)22-15-3-1-14(2-4-15)17(21)24/h1-4,12-13H,5-11H2,(H2,21,24)(H,22,23)/t12-,13+,18?,19?.
What are the key properties of 4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]benzamide?
4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]benzamide has a molecular weight of 391.31 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 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]benzamide is sourced from PubChem (CID 2370309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).