2-[(4E)-2,5-dioxo-4-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]imidazolidin-1-yl]-N-(4-methylphenyl)acetamide

C26H21N3O4 — CID 126023012

IUPAC2-[(4E)-2,5-dioxo-4-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]imidazolidin-1-yl]-N-(4-methylphenyl)acetamide
SMILESC#CCOc1ccc2ccccc2c1/C=C1/NC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O
InChIInChI=1S/C26H21N3O4/c1-3-14-33-23-13-10-18-6-4-5-7-20(18)21(23)15-22-25(31)29(26(32)28-22)16-24(30)27-19-11-8-17(2)9-12-19/h1,4-13,15H,14,16H2,2H3,(H,27,30)(H,28,32)/b22-15+
InChIKeySTPNZSUAJMFYHG-PXLXIMEGSA-N
MW439.47 g/mol
LogP3.69
Rot. Bonds6

About 2-[(4E)-2,5-dioxo-4-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]imidazolidin-1-yl]-N-(4-methylphenyl)acetamide

2-[(4E)-2,5-dioxo-4-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]imidazolidin-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 126023012) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-[(4E)-2,5-dioxo-4-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]imidazolidin-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4E)-2,5-dioxo-4-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]imidazolidin-1-yl]-N-(4-methylphenyl)acetamide
PubChem CID126023012
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name2-[(4E)-2,5-dioxo-4-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]imidazolidin-1-yl]-N-(4-methylphenyl)acetamide
SMILESC#CCOc1ccc2ccccc2c1/C=C1/NC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O
InChIInChI=1S/C26H21N3O4/c1-3-14-33-23-13-10-18-6-4-5-7-20(18)21(23)15-22-25(31)29(26(32)28-22)16-24(30)27-19-11-8-17(2)9-12-19/h1,4-13,15H,14,16H2,2H3,(H,27,30)(H,28,32)/b22-15+
InChIKeySTPNZSUAJMFYHG-PXLXIMEGSA-N
XLogP3.69
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4E)-4-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126110857
ethyl 4-[[2-[(4Z)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 16632852
N-(4-methylphenyl)-2-[(4Z)-4-[(2-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 19256101
2-[(4Z)-4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 92959528
N-(4-methylphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide
CID 5021549
N-(3-methylphenyl)-2-[(4E)-4-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126104066
2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126179214
2-[(4E)-4-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126110992
4-[[1-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid
CID 126252287
N-(2-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126234888
2-[(4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126030684
N-(4-methoxyphenyl)-2-[(5E)-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126252497

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-2,5-dioxo-4-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]imidazolidin-1-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(4E)-2,5-dioxo-4-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]imidazolidin-1-yl]-N-(4-methylphenyl)acetamide (CID 126023012) is 2-[(4E)-2,5-dioxo-4-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]imidazolidin-1-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(4E)-2,5-dioxo-4-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]imidazolidin-1-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(4E)-2,5-dioxo-4-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]imidazolidin-1-yl]-N-(4-methylphenyl)acetamide is C#CCOc1ccc2ccccc2c1/C=C1/NC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O.
What is the InChIKey of 2-[(4E)-2,5-dioxo-4-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]imidazolidin-1-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is STPNZSUAJMFYHG-PXLXIMEGSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-3-14-33-23-13-10-18-6-4-5-7-20(18)21(23)15-22-25(31)29(26(32)28-22)16-24(30)27-19-11-8-17(2)9-12-19/h1,4-13,15H,14,16H2,2H3,(H,27,30)(H,28,32)/b22-15+.
What are the key properties of 2-[(4E)-2,5-dioxo-4-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]imidazolidin-1-yl]-N-(4-methylphenyl)acetamide?
2-[(4E)-2,5-dioxo-4-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]imidazolidin-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 439.47 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-2,5-dioxo-4-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]imidazolidin-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126023012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).