4-[[2-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile

C23H22ClN5O2 — CID 18690679

IUPAC4-[[2-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(Cn2ccnc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)ccc1C#N
InChIInChI=1S/C23H22ClN5O2/c1-31-21-11-17(5-6-18(21)13-25)14-28-8-7-26-22(28)15-27-9-10-29(23(30)16-27)20-4-2-3-19(24)12-20/h2-8,11-12H,9-10,14-16H2,1H3
InChIKeySAHXEPSCHSVHKW-UHFFFAOYSA-N
MW435.92 g/mol
LogP3.31
Rot. Bonds6

About 4-[[2-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile

4-[[2-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile (PubChem CID 18690679) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 4-[[2-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[2-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile
PubChem CID18690679
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name4-[[2-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(Cn2ccnc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)ccc1C#N
InChIInChI=1S/C23H22ClN5O2/c1-31-21-11-17(5-6-18(21)13-25)14-28-8-7-26-22(28)15-27-9-10-29(23(30)16-27)20-4-2-3-19(24)12-20/h2-8,11-12H,9-10,14-16H2,1H3
InChIKeySAHXEPSCHSVHKW-UHFFFAOYSA-N
XLogP3.31
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[[2-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile (CID 18690679) is 4-[[2-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[2-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[2-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile is COc1cc(Cn2ccnc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)ccc1C#N.
What is the InChIKey of 4-[[2-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile?
The InChIKey is SAHXEPSCHSVHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-31-21-11-17(5-6-18(21)13-25)14-28-8-7-26-22(28)15-27-9-10-29(23(30)16-27)20-4-2-3-19(24)12-20/h2-8,11-12H,9-10,14-16H2,1H3.
What are the key properties of 4-[[2-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile?
4-[[2-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile has a molecular weight of 435.92 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 18690679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).