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

C21H26FN3O2 — CID 3108550

IUPACN-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-fluorobenzamide
SMILESCC(CC(=O)NC12CC3CC(CC(C3)C1)C2)=NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H26FN3O2/c1-13(24-25-20(27)17-2-4-18(22)5-3-17)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)
InChIKeyHDLOQNRVQMWXEP-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.41
Rot. Bonds5

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

N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-fluorobenzamide (PubChem CID 3108550) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-fluorobenzamide
PubChem CID3108550
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC NameN-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-fluorobenzamide
SMILESCC(CC(=O)NC12CC3CC(CC(C3)C1)C2)=NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H26FN3O2/c1-13(24-25-20(27)17-2-4-18(22)5-3-17)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)
InChIKeyHDLOQNRVQMWXEP-UHFFFAOYSA-N
XLogP3.41
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.41
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

4-acetamido-N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 4534624
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 5044458
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide
CID 3108558
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-bromobenzamide
CID 3108554
N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
CID 171979000
N-[(Z)-1-(1-adamantyl)propan-2-ylideneamino]-4-aminobenzamide
CID 9071087
4-fluoro-N-[(Z)-pentan-2-ylideneamino]benzamide
CID 6026016
(4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate
CID 2876720
N-[(E)-[4-(2-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-tert-butylbenzamide
CID 56696355
4-acetamido-N-(1-adamantyl)benzamide
CID 7732501
4-fluoro-N-(propan-2-ylideneamino)benzamide
CID 847533
N-(1-adamantyl)-4-fluoro-2-methylbenzamide
CID 115745078

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-fluorobenzamide?
The IUPAC name of N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-fluorobenzamide (CID 3108550) is N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-fluorobenzamide.
What is the SMILES notation for N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-fluorobenzamide?
The canonical SMILES for N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-fluorobenzamide is CC(CC(=O)NC12CC3CC(CC(C3)C1)C2)=NNC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-fluorobenzamide?
The InChIKey is HDLOQNRVQMWXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-13(24-25-20(27)17-2-4-18(22)5-3-17)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]-4-fluorobenzamide?
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-fluorobenzamide has a molecular weight of 371.46 g/mol, XLogP of 3.41, 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]-4-fluorobenzamide is sourced from PubChem (CID 3108550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).