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

C28H25N5O2 — CID 22466894

IUPAC2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
SMILESCC1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccccc1C#N
InChIInChI=1S/C28H25N5O2/c1-28(25-13-6-11-21-8-4-5-12-24(21)25)26(34)32(16-7-15-31-17-14-30-20-31)27(35)33(28)19-23-10-3-2-9-22(23)18-29/h2-6,8-14,17,20H,7,15-16,19H2,1H3
InChIKeyCMJUYLXTUMAMFB-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.68
Rot. Bonds7

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

2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile (PubChem CID 22466894) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
PubChem CID22466894
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Name2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
SMILESCC1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccccc1C#N
InChIInChI=1S/C28H25N5O2/c1-28(25-13-6-11-21-8-4-5-12-24(21)25)26(34)32(16-7-15-31-17-14-30-20-31)27(35)33(28)19-23-10-3-2-9-22(23)18-29/h2-6,8-14,17,20H,7,15-16,19H2,1H3
InChIKeyCMJUYLXTUMAMFB-UHFFFAOYSA-N
XLogP4.68
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.68
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 2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile (CID 22466894) is 2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile is CC1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccccc1C#N.
What is the InChIKey of 2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile?
The InChIKey is CMJUYLXTUMAMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2/c1-28(25-13-6-11-21-8-4-5-12-24(21)25)26(34)32(16-7-15-31-17-14-30-20-31)27(35)33(28)19-23-10-3-2-9-22(23)18-29/h2-6,8-14,17,20H,7,15-16,19H2,1H3.
What are the key properties of 2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile?
2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile has a molecular weight of 463.54 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 22466894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).