N-[(E)-[4-(2-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-tert-butylbenzamide

C25H35N3O2 — CID 56696355

IUPACN-[(E)-[4-(2-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-tert-butylbenzamide
SMILESC/C(CC(=O)NC1C2CC3CC(C2)CC1C3)=N\NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H35N3O2/c1-15(27-28-24(30)18-5-7-21(8-6-18)25(2,3)4)9-22(29)26-23-19-11-16-10-17(13-19)14-20(23)12-16/h5-8,16-17,19-20,23H,9-14H2,1-4H3,(H,26,29)(H,28,30)/b27-15+
InChIKeyUSLNMYBZQRHJNM-JFLMPSFJSA-N
MW409.57 g/mol
LogP4.42
Rot. Bonds5

About N-[(E)-[4-(2-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-tert-butylbenzamide

N-[(E)-[4-(2-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-tert-butylbenzamide (PubChem CID 56696355) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is N-[(E)-[4-(2-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(2-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-tert-butylbenzamide
PubChem CID56696355
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC NameN-[(E)-[4-(2-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-tert-butylbenzamide
SMILESC/C(CC(=O)NC1C2CC3CC(C2)CC1C3)=N\NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H35N3O2/c1-15(27-28-24(30)18-5-7-21(8-6-18)25(2,3)4)9-22(29)26-23-19-11-16-10-17(13-19)14-20(23)12-16/h5-8,16-17,19-20,23H,9-14H2,1-4H3,(H,26,29)(H,28,30)/b27-15+
InChIKeyUSLNMYBZQRHJNM-JFLMPSFJSA-N
XLogP4.42
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.42
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]-4-fluorobenzamide
CID 3108550
N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]-4-iodobenzamide
CID 171981064
N-(2-adamantylideneamino)-4-tert-butylbenzamide
CID 4251492
4-acetamido-N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 4534624
N-(2-adamantyl)-3-oxobutanamide
CID 879553
(3Z)-N-(2-adamantyl)-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 6145836
4-acetamido-N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6088595
4-tert-butyl-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 4680333
N-[(E)-1-(2-adamantyl)ethylideneamino]-4-aminobenzamide
CID 6920704
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 5044458
4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5029798
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-fluorobenzamide
CID 6183873

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-tert-butylbenzamide?
The IUPAC name of N-[(E)-[4-(2-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-tert-butylbenzamide (CID 56696355) is N-[(E)-[4-(2-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(E)-[4-(2-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-tert-butylbenzamide?
The canonical SMILES for N-[(E)-[4-(2-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-tert-butylbenzamide is C/C(CC(=O)NC1C2CC3CC(C2)CC1C3)=N\NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(E)-[4-(2-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-tert-butylbenzamide?
The InChIKey is USLNMYBZQRHJNM-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-15(27-28-24(30)18-5-7-21(8-6-18)25(2,3)4)9-22(29)26-23-19-11-16-10-17(13-19)14-20(23)12-16/h5-8,16-17,19-20,23H,9-14H2,1-4H3,(H,26,29)(H,28,30)/b27-15+.
What are the key properties of N-[(E)-[4-(2-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-tert-butylbenzamide?
N-[(E)-[4-(2-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-tert-butylbenzamide has a molecular weight of 409.57 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(2-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-tert-butylbenzamide is sourced from PubChem (CID 56696355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).