4-[[(1-benzylpiperidin-4-yl)amino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;trihydrochloride

C34H36Cl3N5 — CID 70135125

IUPAC4-[[(1-benzylpiperidin-4-yl)amino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;trihydrochloride
SMILESCl.Cl.Cl.Cn1cncc1C(NC1CCN(Cc2ccccc2)CC1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIInChI=1S/C34H33N5.3ClH/c1-38-24-36-22-33(38)34(37-29-16-18-39(19-17-29)23-25-8-3-2-4-9-25)27-14-15-28(21-35)32(20-27)31-13-7-11-26-10-5-6-12-30(26)31;;;/h2-15,20,22,24,29,34,37H,16-19,23H2,1H3;3*1H
InChIKeyQKTVAXYDPKBIHJ-UHFFFAOYSA-N
MW621.06 g/mol
LogP7.72
Rot. Bonds7

About 4-[[(1-benzylpiperidin-4-yl)amino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;trihydrochloride

4-[[(1-benzylpiperidin-4-yl)amino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;trihydrochloride (PubChem CID 70135125) has the molecular formula C34H36Cl3N5 and a molecular weight of 621.06 g/mol. Its IUPAC name is 4-[[(1-benzylpiperidin-4-yl)amino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;trihydrochloride.

Molecular Properties

Compound Name4-[[(1-benzylpiperidin-4-yl)amino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;trihydrochloride
PubChem CID70135125
Molecular FormulaC34H36Cl3N5
Molecular Weight621.06 g/mol
Exact Mass619.20
IUPAC Name4-[[(1-benzylpiperidin-4-yl)amino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;trihydrochloride
SMILESCl.Cl.Cl.Cn1cncc1C(NC1CCN(Cc2ccccc2)CC1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIInChI=1S/C34H33N5.3ClH/c1-38-24-36-22-33(38)34(37-29-16-18-39(19-17-29)23-25-8-3-2-4-9-25)27-14-15-28(21-35)32(20-27)31-13-7-11-26-10-5-6-12-30(26)31;;;/h2-15,20,22,24,29,34,37H,16-19,23H2,1H3;3*1H
InChIKeyQKTVAXYDPKBIHJ-UHFFFAOYSA-N
XLogP7.72
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.06
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(1-benzylpiperidin-4-yl)amino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;trihydrochloride with MolForge

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Related Compounds

4-[[1-(4-cyanophenyl)ethylamino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;dihydrochloride
CID 70132806
4-[(3-chlorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride
CID 70132734
methyl 6-[[[(4-cyano-3-naphthalen-1-ylphenyl)-(3-methylimidazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylate;trihydrochloride
CID 70133054
4-[[(1-benzoylpiperidin-4-yl)amino]-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile
CID 142094145
1-benzyl-N-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;dihydrochloride
CID 90459229
3-naphthalen-1-ylpyridine-4-carbonitrile
CID 45123369
N-(1-benzylpiperidin-4-yl)-1H-indol-2-amine
CID 141333919
1-benzyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-4-amine
CID 6938115
4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
CID 70132891
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
1-benzyl-N-[2-(2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;dihydrochloride
CID 90459230
2-[(1-benzylpiperidin-4-yl)amino]propan-1-ol
CID 43499736

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-benzylpiperidin-4-yl)amino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;trihydrochloride?
The IUPAC name of 4-[[(1-benzylpiperidin-4-yl)amino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;trihydrochloride (CID 70135125) is 4-[[(1-benzylpiperidin-4-yl)amino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;trihydrochloride.
What is the SMILES notation for 4-[[(1-benzylpiperidin-4-yl)amino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;trihydrochloride?
The canonical SMILES for 4-[[(1-benzylpiperidin-4-yl)amino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;trihydrochloride is Cl.Cl.Cl.Cn1cncc1C(NC1CCN(Cc2ccccc2)CC1)c1ccc(C#N)c(-c2cccc3ccccc23)c1.
What is the InChIKey of 4-[[(1-benzylpiperidin-4-yl)amino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;trihydrochloride?
The InChIKey is QKTVAXYDPKBIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5.3ClH/c1-38-24-36-22-33(38)34(37-29-16-18-39(19-17-29)23-25-8-3-2-4-9-25)27-14-15-28(21-35)32(20-27)31-13-7-11-26-10-5-6-12-30(26)31;;;/h2-15,20,22,24,29,34,37H,16-19,23H2,1H3;3*1H.
What are the key properties of 4-[[(1-benzylpiperidin-4-yl)amino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;trihydrochloride?
4-[[(1-benzylpiperidin-4-yl)amino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;trihydrochloride has a molecular weight of 621.06 g/mol, XLogP of 7.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-benzylpiperidin-4-yl)amino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;trihydrochloride is sourced from PubChem (CID 70135125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).