4-[[1-(4-cyanophenyl)ethylamino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;dihydrochloride

C31H27Cl2N5 — CID 70132806

IUPAC4-[[1-(4-cyanophenyl)ethylamino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;dihydrochloride
SMILESCC(NC(c1ccc(C#N)c(-c2cccc3ccccc23)c1)c1cncn1C)c1ccc(C#N)cc1.Cl.Cl
InChIInChI=1S/C31H25N5.2ClH/c1-21(23-12-10-22(17-32)11-13-23)35-31(30-19-34-20-36(30)2)25-14-15-26(18-33)29(16-25)28-9-5-7-24-6-3-4-8-27(24)28;;/h3-16,19-21,31,35H,1-2H3;2*1H
InChIKeyGRXZJOICQOZMMZ-UHFFFAOYSA-N
MW540.50 g/mol
LogP7.27
Rot. Bonds6

About 4-[[1-(4-cyanophenyl)ethylamino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;dihydrochloride

4-[[1-(4-cyanophenyl)ethylamino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;dihydrochloride (PubChem CID 70132806) has the molecular formula C31H27Cl2N5 and a molecular weight of 540.50 g/mol. Its IUPAC name is 4-[[1-(4-cyanophenyl)ethylamino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[[1-(4-cyanophenyl)ethylamino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;dihydrochloride
PubChem CID70132806
Molecular FormulaC31H27Cl2N5
Molecular Weight540.50 g/mol
Exact Mass539.16
IUPAC Name4-[[1-(4-cyanophenyl)ethylamino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;dihydrochloride
SMILESCC(NC(c1ccc(C#N)c(-c2cccc3ccccc23)c1)c1cncn1C)c1ccc(C#N)cc1.Cl.Cl
InChIInChI=1S/C31H25N5.2ClH/c1-21(23-12-10-22(17-32)11-13-23)35-31(30-19-34-20-36(30)2)25-14-15-26(18-33)29(16-25)28-9-5-7-24-6-3-4-8-27(24)28;;/h3-16,19-21,31,35H,1-2H3;2*1H
InChIKeyGRXZJOICQOZMMZ-UHFFFAOYSA-N
XLogP7.27
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-cyanophenyl)ethylamino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;dihydrochloride?
The IUPAC name of 4-[[1-(4-cyanophenyl)ethylamino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;dihydrochloride (CID 70132806) is 4-[[1-(4-cyanophenyl)ethylamino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;dihydrochloride.
What is the SMILES notation for 4-[[1-(4-cyanophenyl)ethylamino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;dihydrochloride?
The canonical SMILES for 4-[[1-(4-cyanophenyl)ethylamino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;dihydrochloride is CC(NC(c1ccc(C#N)c(-c2cccc3ccccc23)c1)c1cncn1C)c1ccc(C#N)cc1.Cl.Cl.
What is the InChIKey of 4-[[1-(4-cyanophenyl)ethylamino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;dihydrochloride?
The InChIKey is GRXZJOICQOZMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5.2ClH/c1-21(23-12-10-22(17-32)11-13-23)35-31(30-19-34-20-36(30)2)25-14-15-26(18-33)29(16-25)28-9-5-7-24-6-3-4-8-27(24)28;;/h3-16,19-21,31,35H,1-2H3;2*1H.
What are the key properties of 4-[[1-(4-cyanophenyl)ethylamino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;dihydrochloride?
4-[[1-(4-cyanophenyl)ethylamino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;dihydrochloride has a molecular weight of 540.50 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-cyanophenyl)ethylamino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;dihydrochloride is sourced from PubChem (CID 70132806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).