N'-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-N-phenylbutanediamide

C18H23N3O3 — CID 5349687

IUPACN'-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-N-phenylbutanediamide
SMILESCC1(C)CC(=O)C/C(=N\NC(=O)CCC(=O)Nc2ccccc2)C1
InChIInChI=1S/C18H23N3O3/c1-18(2)11-14(10-15(22)12-18)20-21-17(24)9-8-16(23)19-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H,19,23)(H,21,24)/b20-14+
InChIKeyPQCODLPDYIOOAV-XSFVSMFZSA-N
MW329.40 g/mol
LogP2.66
Rot. Bonds5

About N'-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-N-phenylbutanediamide

N'-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-N-phenylbutanediamide (PubChem CID 5349687) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is N'-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-N-phenylbutanediamide.

Molecular Properties

Compound NameN'-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-N-phenylbutanediamide
PubChem CID5349687
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC NameN'-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-N-phenylbutanediamide
SMILESCC1(C)CC(=O)C/C(=N\NC(=O)CCC(=O)Nc2ccccc2)C1
InChIInChI=1S/C18H23N3O3/c1-18(2)11-14(10-15(22)12-18)20-21-17(24)9-8-16(23)19-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H,19,23)(H,21,24)/b20-14+
InChIKeyPQCODLPDYIOOAV-XSFVSMFZSA-N
XLogP2.66
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5,5-dimethylcyclohexane-1,3-dione;N-phenylacetamide
CID 67719434
N-[(E)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-3-methylbenzamide
CID 5398187
2-(4-bromo-3-methylphenoxy)-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide
CID 6130309
N'-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-N-phenylbutanediamide
CID 5413708
N'-[(Z)-butan-2-ylideneamino]-N-phenylbutanediamide
CID 5333667
4-oxo-N-phenyl-4-(2-propanoylhydrazinyl)butanamide
CID 3140697
3-[(3-anilino-3-oxopropyl)-methylamino]propanoic acid
CID 60987692
3-fluoro-N-phenylpropanamide
CID 70366284
N'-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-N-phenylbutanediamide
CID 3500280
4-oxo-N,4-diphenylbutanamide
CID 825307
3-[(3-anilino-3-oxopropyl)-ethylamino]-N-phenylpropanamide
CID 171553811
N-cyclopropyl-N'-phenylbutanediamide
CID 70314355

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-N-phenylbutanediamide?
The IUPAC name of N'-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-N-phenylbutanediamide (CID 5349687) is N'-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-N-phenylbutanediamide.
What is the SMILES notation for N'-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-N-phenylbutanediamide?
The canonical SMILES for N'-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-N-phenylbutanediamide is CC1(C)CC(=O)C/C(=N\NC(=O)CCC(=O)Nc2ccccc2)C1.
What is the InChIKey of N'-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-N-phenylbutanediamide?
The InChIKey is PQCODLPDYIOOAV-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-18(2)11-14(10-15(22)12-18)20-21-17(24)9-8-16(23)19-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H,19,23)(H,21,24)/b20-14+.
What are the key properties of N'-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-N-phenylbutanediamide?
N'-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-N-phenylbutanediamide has a molecular weight of 329.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-N-phenylbutanediamide is sourced from PubChem (CID 5349687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).