1-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]-3-(4-pyridin-3-ylimidazol-4-yl)propan-1-one

C22H24ClN5O — CID 158182014

IUPAC1-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]-3-(4-pyridin-3-ylimidazol-4-yl)propan-1-one
SMILESCC1CN(C(=O)CCC2(c3cccnc3)C=NC=N2)CCN1c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN5O/c1-17-14-27(11-12-28(17)20-6-4-19(23)5-7-20)21(29)8-9-22(15-25-16-26-22)18-3-2-10-24-13-18/h2-7,10,13,15-17H,8-9,11-12,14H2,1H3
InChIKeyCVSYNVCLIQGPEC-UHFFFAOYSA-N
MW409.92 g/mol
LogP3.56
Rot. Bonds5

About 1-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]-3-(4-pyridin-3-ylimidazol-4-yl)propan-1-one

1-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]-3-(4-pyridin-3-ylimidazol-4-yl)propan-1-one (PubChem CID 158182014) has the molecular formula C22H24ClN5O and a molecular weight of 409.92 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]-3-(4-pyridin-3-ylimidazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]-3-(4-pyridin-3-ylimidazol-4-yl)propan-1-one
PubChem CID158182014
Molecular FormulaC22H24ClN5O
Molecular Weight409.92 g/mol
Exact Mass409.17
IUPAC Name1-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]-3-(4-pyridin-3-ylimidazol-4-yl)propan-1-one
SMILESCC1CN(C(=O)CCC2(c3cccnc3)C=NC=N2)CCN1c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN5O/c1-17-14-27(11-12-28(17)20-6-4-19(23)5-7-20)21(29)8-9-22(15-25-16-26-22)18-3-2-10-24-13-18/h2-7,10,13,15-17H,8-9,11-12,14H2,1H3
InChIKeyCVSYNVCLIQGPEC-UHFFFAOYSA-N
XLogP3.56
TPSA61.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]-3-(4-pyridin-3-ylimidazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]-3-(4-pyridin-3-ylimidazol-4-yl)propan-1-one (CID 158182014) is 1-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]-3-(4-pyridin-3-ylimidazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]-3-(4-pyridin-3-ylimidazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]-3-(4-pyridin-3-ylimidazol-4-yl)propan-1-one is CC1CN(C(=O)CCC2(c3cccnc3)C=NC=N2)CCN1c1ccc(Cl)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]-3-(4-pyridin-3-ylimidazol-4-yl)propan-1-one?
The InChIKey is CVSYNVCLIQGPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O/c1-17-14-27(11-12-28(17)20-6-4-19(23)5-7-20)21(29)8-9-22(15-25-16-26-22)18-3-2-10-24-13-18/h2-7,10,13,15-17H,8-9,11-12,14H2,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]-3-(4-pyridin-3-ylimidazol-4-yl)propan-1-one?
1-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]-3-(4-pyridin-3-ylimidazol-4-yl)propan-1-one has a molecular weight of 409.92 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]-3-(4-pyridin-3-ylimidazol-4-yl)propan-1-one is sourced from PubChem (CID 158182014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).