N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-bromobenzamide

C21H26BrN3O2 — CID 3108554

IUPACN-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-bromobenzamide
SMILESCC(CC(=O)NC12CC3CC(CC(C3)C1)C2)=NNC(=O)c1ccccc1Br
InChIInChI=1S/C21H26BrN3O2/c1-13(24-25-20(27)17-4-2-3-5-18(17)22)6-19(26)23-21-10-14-7-15(11-21)9-16(8-14)12-21/h2-5,14-16H,6-12H2,1H3,(H,23,26)(H,25,27)
InChIKeyJOZWWSKKCMKOHK-UHFFFAOYSA-N
MW432.36 g/mol
LogP4.03
Rot. Bonds5

About N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-bromobenzamide

N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-bromobenzamide (PubChem CID 3108554) has the molecular formula C21H26BrN3O2 and a molecular weight of 432.36 g/mol. Its IUPAC name is N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-bromobenzamide.

Molecular Properties

Compound NameN-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-bromobenzamide
PubChem CID3108554
Molecular FormulaC21H26BrN3O2
Molecular Weight432.36 g/mol
Exact Mass431.12
IUPAC NameN-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-bromobenzamide
SMILESCC(CC(=O)NC12CC3CC(CC(C3)C1)C2)=NNC(=O)c1ccccc1Br
InChIInChI=1S/C21H26BrN3O2/c1-13(24-25-20(27)17-4-2-3-5-18(17)22)6-19(26)23-21-10-14-7-15(11-21)9-16(8-14)12-21/h2-5,14-16H,6-12H2,1H3,(H,23,26)(H,25,27)
InChIKeyJOZWWSKKCMKOHK-UHFFFAOYSA-N
XLogP4.03
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide
CID 3108558
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-fluorobenzamide
CID 3108550
4-acetamido-N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 4534624
N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
CID 171979000
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 5044458
2-bromo-N-(1-phenylpropan-2-ylideneamino)benzamide
CID 4307399
2-bromo-N-[(E)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide
CID 171980942
2-bromo-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3689999
(4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate
CID 2876720
N-[2-(1-adamantyl)ethyl]-2-bromobenzamide
CID 43008517
3-[(2-bromobenzoyl)amino]adamantane-1-carboxylic acid
CID 18873880
N-(2-adamantylideneamino)-2-bromobenzamide
CID 4167138

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-bromobenzamide?
The IUPAC name of N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-bromobenzamide (CID 3108554) is N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-bromobenzamide.
What is the SMILES notation for N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-bromobenzamide?
The canonical SMILES for N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-bromobenzamide is CC(CC(=O)NC12CC3CC(CC(C3)C1)C2)=NNC(=O)c1ccccc1Br.
What is the InChIKey of N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-bromobenzamide?
The InChIKey is JOZWWSKKCMKOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O2/c1-13(24-25-20(27)17-4-2-3-5-18(17)22)6-19(26)23-21-10-14-7-15(11-21)9-16(8-14)12-21/h2-5,14-16H,6-12H2,1H3,(H,23,26)(H,25,27).
What are the key properties of N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-bromobenzamide?
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-bromobenzamide has a molecular weight of 432.36 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-bromobenzamide is sourced from PubChem (CID 3108554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).