4-[[5-[(3-ethyl-4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile

C28H25N5O2 — CID 22466819

IUPAC4-[[5-[(3-ethyl-4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCN1C(=O)N(Cc2cncn2Cc2ccc(C#N)cc2)C(=O)C1(C)c1cccc2ccccc12
InChIInChI=1S/C28H25N5O2/c1-3-33-27(35)32(18-23-16-30-19-31(23)17-21-13-11-20(15-29)12-14-21)26(34)28(33,2)25-10-6-8-22-7-4-5-9-24(22)25/h4-14,16,19H,3,17-18H2,1-2H3
InChIKeyHCPFPQXNYBGKLG-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.66
Rot. Bonds6

About 4-[[5-[(3-ethyl-4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[(3-ethyl-4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 22466819) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-[[5-[(3-ethyl-4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[(3-ethyl-4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID22466819
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Name4-[[5-[(3-ethyl-4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCN1C(=O)N(Cc2cncn2Cc2ccc(C#N)cc2)C(=O)C1(C)c1cccc2ccccc12
InChIInChI=1S/C28H25N5O2/c1-3-33-27(35)32(18-23-16-30-19-31(23)17-21-13-11-20(15-29)12-14-21)26(34)28(33,2)25-10-6-8-22-7-4-5-9-24(22)25/h4-14,16,19H,3,17-18H2,1-2H3
InChIKeyHCPFPQXNYBGKLG-UHFFFAOYSA-N
XLogP4.66
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3-ethyl-4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[(3-ethyl-4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile (CID 22466819) is 4-[[5-[(3-ethyl-4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[(3-ethyl-4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[(3-ethyl-4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile is CCN1C(=O)N(Cc2cncn2Cc2ccc(C#N)cc2)C(=O)C1(C)c1cccc2ccccc12.
What is the InChIKey of 4-[[5-[(3-ethyl-4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is HCPFPQXNYBGKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2/c1-3-33-27(35)32(18-23-16-30-19-31(23)17-21-13-11-20(15-29)12-14-21)26(34)28(33,2)25-10-6-8-22-7-4-5-9-24(22)25/h4-14,16,19H,3,17-18H2,1-2H3.
What are the key properties of 4-[[5-[(3-ethyl-4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[(3-ethyl-4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 463.54 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3-ethyl-4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 22466819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).