N'-[(E)-nonan-2-ylideneamino]-N-(2-phenylethyl)propanediamide

C20H31N3O2 — CID 56642834

IUPACN'-[(E)-nonan-2-ylideneamino]-N-(2-phenylethyl)propanediamide
SMILESCCCCCCC/C(C)=N/NC(=O)CC(=O)NCCc1ccccc1
InChIInChI=1S/C20H31N3O2/c1-3-4-5-6-8-11-17(2)22-23-20(25)16-19(24)21-15-14-18-12-9-7-10-13-18/h7,9-10,12-13H,3-6,8,11,14-16H2,1-2H3,(H,21,24)(H,23,25)/b22-17+
InChIKeyZTLTUVJAGMOHML-OQKWZONESA-N
MW345.49 g/mol
LogP3.59
Rot. Bonds12

About N'-[(E)-nonan-2-ylideneamino]-N-(2-phenylethyl)propanediamide

N'-[(E)-nonan-2-ylideneamino]-N-(2-phenylethyl)propanediamide (PubChem CID 56642834) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N'-[(E)-nonan-2-ylideneamino]-N-(2-phenylethyl)propanediamide.

Molecular Properties

Compound NameN'-[(E)-nonan-2-ylideneamino]-N-(2-phenylethyl)propanediamide
PubChem CID56642834
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC NameN'-[(E)-nonan-2-ylideneamino]-N-(2-phenylethyl)propanediamide
SMILESCCCCCCC/C(C)=N/NC(=O)CC(=O)NCCc1ccccc1
InChIInChI=1S/C20H31N3O2/c1-3-4-5-6-8-11-17(2)22-23-20(25)16-19(24)21-15-14-18-12-9-7-10-13-18/h7,9-10,12-13H,3-6,8,11,14-16H2,1-2H3,(H,21,24)(H,23,25)/b22-17+
InChIKeyZTLTUVJAGMOHML-OQKWZONESA-N
XLogP3.59
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-nonan-2-ylideneamino]-N-(2-phenylethyl)propanediamide?
The IUPAC name of N'-[(E)-nonan-2-ylideneamino]-N-(2-phenylethyl)propanediamide (CID 56642834) is N'-[(E)-nonan-2-ylideneamino]-N-(2-phenylethyl)propanediamide.
What is the SMILES notation for N'-[(E)-nonan-2-ylideneamino]-N-(2-phenylethyl)propanediamide?
The canonical SMILES for N'-[(E)-nonan-2-ylideneamino]-N-(2-phenylethyl)propanediamide is CCCCCCC/C(C)=N/NC(=O)CC(=O)NCCc1ccccc1.
What is the InChIKey of N'-[(E)-nonan-2-ylideneamino]-N-(2-phenylethyl)propanediamide?
The InChIKey is ZTLTUVJAGMOHML-OQKWZONESA-N. The full InChI is InChI=1S/C20H31N3O2/c1-3-4-5-6-8-11-17(2)22-23-20(25)16-19(24)21-15-14-18-12-9-7-10-13-18/h7,9-10,12-13H,3-6,8,11,14-16H2,1-2H3,(H,21,24)(H,23,25)/b22-17+.
What are the key properties of N'-[(E)-nonan-2-ylideneamino]-N-(2-phenylethyl)propanediamide?
N'-[(E)-nonan-2-ylideneamino]-N-(2-phenylethyl)propanediamide has a molecular weight of 345.49 g/mol, XLogP of 3.59, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-nonan-2-ylideneamino]-N-(2-phenylethyl)propanediamide is sourced from PubChem (CID 56642834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).