N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide

C20H22ClN3O3 — CID 5348529

IUPACN'-[(E)-(4-chlorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide
SMILESCC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)N/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O3/c1-20(2,12-14-5-9-17(25)10-6-14)23-18(26)11-19(27)24-22-13-15-3-7-16(21)8-4-15/h3-10,13,25H,11-12H2,1-2H3,(H,23,26)(H,24,27)/b22-13+
InChIKeyUDKWFLLIUHPZNI-LPYMAVHISA-N
MW387.87 g/mol
LogP3.02
Rot. Bonds7

About N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide

N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide (PubChem CID 5348529) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide.

Molecular Properties

Compound NameN'-[(E)-(4-chlorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide
PubChem CID5348529
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC NameN'-[(E)-(4-chlorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide
SMILESCC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)N/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O3/c1-20(2,12-14-5-9-17(25)10-6-14)23-18(26)11-19(27)24-22-13-15-3-7-16(21)8-4-15/h3-10,13,25H,11-12H2,1-2H3,(H,23,26)(H,24,27)/b22-13+
InChIKeyUDKWFLLIUHPZNI-LPYMAVHISA-N
XLogP3.02
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide?
The IUPAC name of N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide (CID 5348529) is N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide.
What is the SMILES notation for N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide?
The canonical SMILES for N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide is CC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)N/N=C/c1ccc(Cl)cc1.
What is the InChIKey of N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide?
The InChIKey is UDKWFLLIUHPZNI-LPYMAVHISA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-20(2,12-14-5-9-17(25)10-6-14)23-18(26)11-19(27)24-22-13-15-3-7-16(21)8-4-15/h3-10,13,25H,11-12H2,1-2H3,(H,23,26)(H,24,27)/b22-13+.
What are the key properties of N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide?
N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide has a molecular weight of 387.87 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide is sourced from PubChem (CID 5348529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).