N-[N-[3-[[(2,2-dimethylpropanoylamino)-phenylmethylidene]amino]propyl]-C-phenylcarbonimidoyl]-2,2-dimethylpropanamide

C27H36N4O2 — CID 53483743

IUPACN-[N-[3-[[(2,2-dimethylpropanoylamino)-phenylmethylidene]amino]propyl]-C-phenylcarbonimidoyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N/C(=N\CCC/N=C(\NC(=O)C(C)(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H36N4O2/c1-26(2,3)24(32)30-22(20-14-9-7-10-15-20)28-18-13-19-29-23(21-16-11-8-12-17-21)31-25(33)27(4,5)6/h7-12,14-17H,13,18-19H2,1-6H3,(H,28,30,32)(H,29,31,33)
InChIKeyIEHREKGXYKEJFO-UHFFFAOYSA-N
MW448.61 g/mol
LogP4.59
Rot. Bonds6

About N-[N-[3-[[(2,2-dimethylpropanoylamino)-phenylmethylidene]amino]propyl]-C-phenylcarbonimidoyl]-2,2-dimethylpropanamide

N-[N-[3-[[(2,2-dimethylpropanoylamino)-phenylmethylidene]amino]propyl]-C-phenylcarbonimidoyl]-2,2-dimethylpropanamide (PubChem CID 53483743) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is N-[N-[3-[[(2,2-dimethylpropanoylamino)-phenylmethylidene]amino]propyl]-C-phenylcarbonimidoyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[N-[3-[[(2,2-dimethylpropanoylamino)-phenylmethylidene]amino]propyl]-C-phenylcarbonimidoyl]-2,2-dimethylpropanamide
PubChem CID53483743
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC NameN-[N-[3-[[(2,2-dimethylpropanoylamino)-phenylmethylidene]amino]propyl]-C-phenylcarbonimidoyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N/C(=N\CCC/N=C(\NC(=O)C(C)(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H36N4O2/c1-26(2,3)24(32)30-22(20-14-9-7-10-15-20)28-18-13-19-29-23(21-16-11-8-12-17-21)31-25(33)27(4,5)6/h7-12,14-17H,13,18-19H2,1-6H3,(H,28,30,32)(H,29,31,33)
InChIKeyIEHREKGXYKEJFO-UHFFFAOYSA-N
XLogP4.59
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

bis(N-(N-butyl-C-phenylcarbonimidoyl)-2,2-dimethylpropanamide);dichloropalladium
CID 11433968
bis(2,2-dimethyl-N-(C-phenyl-N-propylcarbonimidoyl)propanamide);palladium(2+);dichloride
CID 173182151
N-(N-tert-butyl-C-phenylcarbonimidoyl)-2,2-dimethylpropanamide
CID 11118811
N-hydroxy-N'-[3-[[(hydroxyamino)-phenylmethylidene]amino]propyl]benzenecarboximidamide
CID 15406489
N-[[(hydroxyamino)-phenylmethylidene]carbamothioyl]-2,2-dimethylpropanamide
CID 27060178
N-hydroxy-N'-[12-[[(hydroxyamino)-phenylmethylidene]amino]dodecyl]benzenecarboximidamide
CID 155517993
N'-butyl-N-hydroxybenzenecarboximidamide
CID 12936228
2,2-dimethyl-N-[(E)-3-phenylprop-2-enoyl]propanamide
CID 102034049
N-[3-[[(tert-butylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 110966055
2,2-dimethyl-N-(2-methyl-1-phenylpropan-2-yl)propanamide
CID 56921353
N-(benzenesulfonyl)-N'-hexylbenzenecarboximidamide
CID 3787959
N'-[3-[[amino(phenyl)methylidene]amino]propyl]benzenecarboximidamide
CID 132564986

Frequently Asked Questions

What is the IUPAC name of N-[N-[3-[[(2,2-dimethylpropanoylamino)-phenylmethylidene]amino]propyl]-C-phenylcarbonimidoyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[N-[3-[[(2,2-dimethylpropanoylamino)-phenylmethylidene]amino]propyl]-C-phenylcarbonimidoyl]-2,2-dimethylpropanamide (CID 53483743) is N-[N-[3-[[(2,2-dimethylpropanoylamino)-phenylmethylidene]amino]propyl]-C-phenylcarbonimidoyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[N-[3-[[(2,2-dimethylpropanoylamino)-phenylmethylidene]amino]propyl]-C-phenylcarbonimidoyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[N-[3-[[(2,2-dimethylpropanoylamino)-phenylmethylidene]amino]propyl]-C-phenylcarbonimidoyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)N/C(=N\CCC/N=C(\NC(=O)C(C)(C)C)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[N-[3-[[(2,2-dimethylpropanoylamino)-phenylmethylidene]amino]propyl]-C-phenylcarbonimidoyl]-2,2-dimethylpropanamide?
The InChIKey is IEHREKGXYKEJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-26(2,3)24(32)30-22(20-14-9-7-10-15-20)28-18-13-19-29-23(21-16-11-8-12-17-21)31-25(33)27(4,5)6/h7-12,14-17H,13,18-19H2,1-6H3,(H,28,30,32)(H,29,31,33).
What are the key properties of N-[N-[3-[[(2,2-dimethylpropanoylamino)-phenylmethylidene]amino]propyl]-C-phenylcarbonimidoyl]-2,2-dimethylpropanamide?
N-[N-[3-[[(2,2-dimethylpropanoylamino)-phenylmethylidene]amino]propyl]-C-phenylcarbonimidoyl]-2,2-dimethylpropanamide has a molecular weight of 448.61 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[3-[[(2,2-dimethylpropanoylamino)-phenylmethylidene]amino]propyl]-C-phenylcarbonimidoyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 53483743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).