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

C28H25N5O2 — CID 22466895

IUPAC3-[[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)N1Cc1cccc(C#N)c1
InChIInChI=1S/C28H25N5O2/c1-28(25-12-5-10-23-9-2-3-11-24(23)25)26(34)32(15-6-14-31-16-13-30-20-31)27(35)33(28)19-22-8-4-7-21(17-22)18-29/h2-5,7-13,16-17,20H,6,14-15,19H2,1H3
InChIKeyQRBLNORQTYKILD-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.68
Rot. Bonds7

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

3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile (PubChem CID 22466895) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
PubChem CID22466895
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Name3-[[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)N1Cc1cccc(C#N)c1
InChIInChI=1S/C28H25N5O2/c1-28(25-12-5-10-23-9-2-3-11-24(23)25)26(34)32(15-6-14-31-16-13-30-20-31)27(35)33(28)19-22-8-4-7-21(17-22)18-29/h2-5,7-13,16-17,20H,6,14-15,19H2,1H3
InChIKeyQRBLNORQTYKILD-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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Related Compounds

1-[(2R)-2-{[(4-cyanophenyl)methyl](methyl)amino}-3-(1-methyl-1H-imidazol-5-yl)propanoyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 10369223
1-{2-[3-(4-Cyano-benzyl)-3H-imidazol-4-YL]-acetyl}-5-naphthalen-1-YL-1,2,3,6-tetrahydro-pyridine-4-carbonitrile
CID 4631604
1-(2-{[(4-cyanophenyl)methyl][(1-methyl-1H-imidazol-5-yl)methyl]amino}acetyl)-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 23647732
5-((3-(3-(1H-imidazol-1-yl)propyl)-5-methyl-5-(naphthalen-1-yl)-2,4-dioxoimidazolidin-1-yl)methyl)-2-(methylthio)benzonitrile
CID 15949567
3-(3-(1H-imidazol-1-yl)propyl)-1-(4-(methylthiomethyl)benzyl)-5-methyl-5-(naphthalen-1-yl)imidazolidine-2,4-dione
CID 22466804
3-(3-(1H-imidazol-1-yl)propyl)-1-(4-(methylthio)benzyl)-5-methyl-5-(naphthalen-1-yl)imidazolidine-2,4-dione
CID 22466823
4-((3-(3-(1H-imidazol-1-yl)propyl)-5-methyl-5-(naphthalen-1-yl)-2,4-dioxoimidazolidin-1-yl)methyl)benzonitrile
CID 22466836
N-(2-((3-(3-(1H-imidazol-1-yl)propyl)-5-methyl-5-(naphthalen-1-yl)-2,4-dioxoimidazolidin-1-yl)methyl)benzyl)methanesulfonamide
CID 22466855
3-(3-(1H-imidazol-1-yl)propyl)-1-(4-bromobenzyl)-5-methyl-5-(naphthalen-1-yl)imidazolidine-2,4-dione
CID 22466875
N-(4-((3-(3-(1H-imidazol-1-yl)propyl)-5-methyl-5-(naphthalen-1-yl)-2,4-dioxoimidazolidin-1-yl)methyl)benzyl)methanesulfonamide
CID 22466880
5-((3-(3-(1H-imidazol-1-yl)propyl)-5-methyl-5-(naphthalen-1-yl)-2,4-dioxoimidazolidin-1-yl)methyl)-2-(methylsulfonyl)benzonitrile
CID 22466884
3-(3-(1H-imidazol-1-yl)propyl)-1-(3-bromobenzyl)-5-methyl-5-(naphthalen-1-yl)imidazolidine-2,4-dione
CID 22466886

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile (CID 22466895) is 3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[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)N1Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile?
The InChIKey is QRBLNORQTYKILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2/c1-28(25-12-5-10-23-9-2-3-11-24(23)25)26(34)32(15-6-14-31-16-13-30-20-31)27(35)33(28)19-22-8-4-7-21(17-22)18-29/h2-5,7-13,16-17,20H,6,14-15,19H2,1H3.
What are the key properties of 3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile?
3-[[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 3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 22466895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).