N-(anthracen-9-ylmethylideneamino)-2-(4-pentylphenoxy)acetamide

C28H28N2O2 — CID 609044

IUPACN-(anthracen-9-ylmethylideneamino)-2-(4-pentylphenoxy)acetamide
SMILESCCCCCc1ccc(OCC(=O)NN=Cc2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C28H28N2O2/c1-2-3-4-9-21-14-16-24(17-15-21)32-20-28(31)30-29-19-27-25-12-7-5-10-22(25)18-23-11-6-8-13-26(23)27/h5-8,10-19H,2-4,9,20H2,1H3,(H,30,31)
InChIKeyNJEBDMYEUISERL-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.25
Rot. Bonds9

About N-(anthracen-9-ylmethylideneamino)-2-(4-pentylphenoxy)acetamide

N-(anthracen-9-ylmethylideneamino)-2-(4-pentylphenoxy)acetamide (PubChem CID 609044) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is N-(anthracen-9-ylmethylideneamino)-2-(4-pentylphenoxy)acetamide.

Molecular Properties

Compound NameN-(anthracen-9-ylmethylideneamino)-2-(4-pentylphenoxy)acetamide
PubChem CID609044
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC NameN-(anthracen-9-ylmethylideneamino)-2-(4-pentylphenoxy)acetamide
SMILESCCCCCc1ccc(OCC(=O)NN=Cc2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C28H28N2O2/c1-2-3-4-9-21-14-16-24(17-15-21)32-20-28(31)30-29-19-27-25-12-7-5-10-22(25)18-23-11-6-8-13-26(23)27/h5-8,10-19H,2-4,9,20H2,1H3,(H,30,31)
InChIKeyNJEBDMYEUISERL-UHFFFAOYSA-N
XLogP6.25
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-anthracen-9-ylmethylideneamino]-2-(4-pentylphenoxy)acetamide
CID 5375690
N-(anthracen-9-ylmethylideneamino)-2-(4-ethylphenoxy)acetamide
CID 3363450
N-[(Z)-anthracen-9-ylmethylideneamino]-2-(4-cyanophenoxy)acetamide
CID 9316542
N-[(E)-anthracen-9-ylmethylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 5334294
N-[(E)-benzylideneamino]-2-(4-butylphenoxy)acetamide
CID 6876624
N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-butylphenoxy)acetamide
CID 3249643
N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-pentylphenoxy)acetamide
CID 135781552
N-[(E)-anthracen-9-ylmethylideneamino]-2-(3-chlorophenoxy)acetamide
CID 7334026
2-(4-butoxyphenoxy)-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
CID 4601287
N-(anthracen-9-ylmethylideneamino)-2-(2,6-dibromo-4-methoxyphenoxy)acetamide
CID 4540848
N-[(E)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-propylphenoxy)acetamide
CID 6871189
2-(4-butylphenoxy)-N-(quinolin-8-ylmethylideneamino)acetamide
CID 4066919

Frequently Asked Questions

What is the IUPAC name of N-(anthracen-9-ylmethylideneamino)-2-(4-pentylphenoxy)acetamide?
The IUPAC name of N-(anthracen-9-ylmethylideneamino)-2-(4-pentylphenoxy)acetamide (CID 609044) is N-(anthracen-9-ylmethylideneamino)-2-(4-pentylphenoxy)acetamide.
What is the SMILES notation for N-(anthracen-9-ylmethylideneamino)-2-(4-pentylphenoxy)acetamide?
The canonical SMILES for N-(anthracen-9-ylmethylideneamino)-2-(4-pentylphenoxy)acetamide is CCCCCc1ccc(OCC(=O)NN=Cc2c3ccccc3cc3ccccc23)cc1.
What is the InChIKey of N-(anthracen-9-ylmethylideneamino)-2-(4-pentylphenoxy)acetamide?
The InChIKey is NJEBDMYEUISERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-2-3-4-9-21-14-16-24(17-15-21)32-20-28(31)30-29-19-27-25-12-7-5-10-22(25)18-23-11-6-8-13-26(23)27/h5-8,10-19H,2-4,9,20H2,1H3,(H,30,31).
What are the key properties of N-(anthracen-9-ylmethylideneamino)-2-(4-pentylphenoxy)acetamide?
N-(anthracen-9-ylmethylideneamino)-2-(4-pentylphenoxy)acetamide has a molecular weight of 424.54 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(anthracen-9-ylmethylideneamino)-2-(4-pentylphenoxy)acetamide is sourced from PubChem (CID 609044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).