4-[1-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-1-(1H-imidazol-5-yl)propan-2-yl]benzonitrile;dihydrochloride

C23H24Cl3N5O — CID 22464386

IUPAC4-[1-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-1-(1H-imidazol-5-yl)propan-2-yl]benzonitrile;dihydrochloride
SMILESCC(c1ccc(C#N)cc1)C(c1cnc[nH]1)N1CCN(c2cccc(Cl)c2)C(=O)C1.Cl.Cl
InChIInChI=1S/C23H22ClN5O.2ClH/c1-16(18-7-5-17(12-25)6-8-18)23(21-13-26-15-27-21)28-9-10-29(22(30)14-28)20-4-2-3-19(24)11-20;;/h2-8,11,13,15-16,23H,9-10,14H2,1H3,(H,26,27);2*1H
InChIKeyMPDCWTGCRVGRNN-UHFFFAOYSA-N
MW492.84 g/mol
LogP4.97
Rot. Bonds5

About 4-[1-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-1-(1H-imidazol-5-yl)propan-2-yl]benzonitrile;dihydrochloride

4-[1-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-1-(1H-imidazol-5-yl)propan-2-yl]benzonitrile;dihydrochloride (PubChem CID 22464386) has the molecular formula C23H24Cl3N5O and a molecular weight of 492.84 g/mol. Its IUPAC name is 4-[1-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-1-(1H-imidazol-5-yl)propan-2-yl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[1-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-1-(1H-imidazol-5-yl)propan-2-yl]benzonitrile;dihydrochloride
PubChem CID22464386
Molecular FormulaC23H24Cl3N5O
Molecular Weight492.84 g/mol
Exact Mass491.10
IUPAC Name4-[1-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-1-(1H-imidazol-5-yl)propan-2-yl]benzonitrile;dihydrochloride
SMILESCC(c1ccc(C#N)cc1)C(c1cnc[nH]1)N1CCN(c2cccc(Cl)c2)C(=O)C1.Cl.Cl
InChIInChI=1S/C23H22ClN5O.2ClH/c1-16(18-7-5-17(12-25)6-8-18)23(21-13-26-15-27-21)28-9-10-29(22(30)14-28)20-4-2-3-19(24)11-20;;/h2-8,11,13,15-16,23H,9-10,14H2,1H3,(H,26,27);2*1H
InChIKeyMPDCWTGCRVGRNN-UHFFFAOYSA-N
XLogP4.97
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.84
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-1-(1H-imidazol-5-yl)propan-2-yl]benzonitrile;dihydrochloride?
The IUPAC name of 4-[1-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-1-(1H-imidazol-5-yl)propan-2-yl]benzonitrile;dihydrochloride (CID 22464386) is 4-[1-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-1-(1H-imidazol-5-yl)propan-2-yl]benzonitrile;dihydrochloride.
What is the SMILES notation for 4-[1-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-1-(1H-imidazol-5-yl)propan-2-yl]benzonitrile;dihydrochloride?
The canonical SMILES for 4-[1-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-1-(1H-imidazol-5-yl)propan-2-yl]benzonitrile;dihydrochloride is CC(c1ccc(C#N)cc1)C(c1cnc[nH]1)N1CCN(c2cccc(Cl)c2)C(=O)C1.Cl.Cl.
What is the InChIKey of 4-[1-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-1-(1H-imidazol-5-yl)propan-2-yl]benzonitrile;dihydrochloride?
The InChIKey is MPDCWTGCRVGRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O.2ClH/c1-16(18-7-5-17(12-25)6-8-18)23(21-13-26-15-27-21)28-9-10-29(22(30)14-28)20-4-2-3-19(24)11-20;;/h2-8,11,13,15-16,23H,9-10,14H2,1H3,(H,26,27);2*1H.
What are the key properties of 4-[1-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-1-(1H-imidazol-5-yl)propan-2-yl]benzonitrile;dihydrochloride?
4-[1-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-1-(1H-imidazol-5-yl)propan-2-yl]benzonitrile;dihydrochloride has a molecular weight of 492.84 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-1-(1H-imidazol-5-yl)propan-2-yl]benzonitrile;dihydrochloride is sourced from PubChem (CID 22464386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).