3-hydroxy-N'-[(E)-(4-methylphenyl)methylideneamino]-3-naphthalen-2-ylpropanimidamide

C21H21N3O — CID 118714239

IUPAC3-hydroxy-N'-[(E)-(4-methylphenyl)methylideneamino]-3-naphthalen-2-ylpropanimidamide
SMILESCc1ccc(/C=N/N=C(\N)CC(O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H21N3O/c1-15-6-8-16(9-7-15)14-23-24-21(22)13-20(25)19-11-10-17-4-2-3-5-18(17)12-19/h2-12,14,20,25H,13H2,1H3,(H2,22,24)/b23-14+
InChIKeyHHBXJIQJYCLGLZ-OEAKJJBVSA-N
MW331.42 g/mol
LogP3.96
Rot. Bonds5

About 3-hydroxy-N'-[(E)-(4-methylphenyl)methylideneamino]-3-naphthalen-2-ylpropanimidamide

3-hydroxy-N'-[(E)-(4-methylphenyl)methylideneamino]-3-naphthalen-2-ylpropanimidamide (PubChem CID 118714239) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-hydroxy-N'-[(E)-(4-methylphenyl)methylideneamino]-3-naphthalen-2-ylpropanimidamide.

Molecular Properties

Compound Name3-hydroxy-N'-[(E)-(4-methylphenyl)methylideneamino]-3-naphthalen-2-ylpropanimidamide
PubChem CID118714239
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name3-hydroxy-N'-[(E)-(4-methylphenyl)methylideneamino]-3-naphthalen-2-ylpropanimidamide
SMILESCc1ccc(/C=N/N=C(\N)CC(O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H21N3O/c1-15-6-8-16(9-7-15)14-23-24-21(22)13-20(25)19-11-10-17-4-2-3-5-18(17)12-19/h2-12,14,20,25H,13H2,1H3,(H2,22,24)/b23-14+
InChIKeyHHBXJIQJYCLGLZ-OEAKJJBVSA-N
XLogP3.96
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 3-hydroxy-N'-[(E)-(4-methylphenyl)methylideneamino]-3-naphthalen-2-ylpropanimidamide?
The IUPAC name of 3-hydroxy-N'-[(E)-(4-methylphenyl)methylideneamino]-3-naphthalen-2-ylpropanimidamide (CID 118714239) is 3-hydroxy-N'-[(E)-(4-methylphenyl)methylideneamino]-3-naphthalen-2-ylpropanimidamide.
What is the SMILES notation for 3-hydroxy-N'-[(E)-(4-methylphenyl)methylideneamino]-3-naphthalen-2-ylpropanimidamide?
The canonical SMILES for 3-hydroxy-N'-[(E)-(4-methylphenyl)methylideneamino]-3-naphthalen-2-ylpropanimidamide is Cc1ccc(/C=N/N=C(\N)CC(O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 3-hydroxy-N'-[(E)-(4-methylphenyl)methylideneamino]-3-naphthalen-2-ylpropanimidamide?
The InChIKey is HHBXJIQJYCLGLZ-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H21N3O/c1-15-6-8-16(9-7-15)14-23-24-21(22)13-20(25)19-11-10-17-4-2-3-5-18(17)12-19/h2-12,14,20,25H,13H2,1H3,(H2,22,24)/b23-14+.
What are the key properties of 3-hydroxy-N'-[(E)-(4-methylphenyl)methylideneamino]-3-naphthalen-2-ylpropanimidamide?
3-hydroxy-N'-[(E)-(4-methylphenyl)methylideneamino]-3-naphthalen-2-ylpropanimidamide has a molecular weight of 331.42 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N'-[(E)-(4-methylphenyl)methylideneamino]-3-naphthalen-2-ylpropanimidamide is sourced from PubChem (CID 118714239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).