4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-2-yl]-hydroxymethyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride

C22H21Cl2N5O2 — CID 70143917

IUPAC4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-2-yl]-hydroxymethyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cc2ncc(C(O)C3NCCN(c4cccc(Cl)c4)C3=O)[nH]2)cc1
InChIInChI=1S/C22H20ClN5O2.ClH/c23-16-2-1-3-17(11-16)28-9-8-25-20(22(28)30)21(29)18-13-26-19(27-18)10-14-4-6-15(12-24)7-5-14;/h1-7,11,13,20-21,25,29H,8-10H2,(H,26,27);1H
InChIKeyWYIHTBJXJUPZLN-UHFFFAOYSA-N
MW458.35 g/mol
LogP2.99
Rot. Bonds5

About 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-2-yl]-hydroxymethyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride

4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-2-yl]-hydroxymethyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride (PubChem CID 70143917) has the molecular formula C22H21Cl2N5O2 and a molecular weight of 458.35 g/mol. Its IUPAC name is 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-2-yl]-hydroxymethyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-2-yl]-hydroxymethyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride
PubChem CID70143917
Molecular FormulaC22H21Cl2N5O2
Molecular Weight458.35 g/mol
Exact Mass457.11
IUPAC Name4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-2-yl]-hydroxymethyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cc2ncc(C(O)C3NCCN(c4cccc(Cl)c4)C3=O)[nH]2)cc1
InChIInChI=1S/C22H20ClN5O2.ClH/c23-16-2-1-3-17(11-16)28-9-8-25-20(22(28)30)21(29)18-13-26-19(27-18)10-14-4-6-15(12-24)7-5-14;/h1-7,11,13,20-21,25,29H,8-10H2,(H,26,27);1H
InChIKeyWYIHTBJXJUPZLN-UHFFFAOYSA-N
XLogP2.99
TPSA105.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-2-yl]-hydroxymethyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-2-yl]-hydroxymethyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride (CID 70143917) is 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-2-yl]-hydroxymethyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-2-yl]-hydroxymethyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-2-yl]-hydroxymethyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride is Cl.N#Cc1ccc(Cc2ncc(C(O)C3NCCN(c4cccc(Cl)c4)C3=O)[nH]2)cc1.
What is the InChIKey of 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-2-yl]-hydroxymethyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride?
The InChIKey is WYIHTBJXJUPZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2.ClH/c23-16-2-1-3-17(11-16)28-9-8-25-20(22(28)30)21(29)18-13-26-19(27-18)10-14-4-6-15(12-24)7-5-14;/h1-7,11,13,20-21,25,29H,8-10H2,(H,26,27);1H.
What are the key properties of 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-2-yl]-hydroxymethyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride?
4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-2-yl]-hydroxymethyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 458.35 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-2-yl]-hydroxymethyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 70143917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).