3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one

C25H30ClN5O — CID 10161181

IUPAC3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESO=C(CC(c1ccc(Cl)cc1)c1ccccn1)N1CCN(CCCCc2cnc[nH]2)CC1
InChIInChI=1S/C25H30ClN5O/c26-21-9-7-20(8-10-21)23(24-6-1-3-11-28-24)17-25(32)31-15-13-30(14-16-31)12-4-2-5-22-18-27-19-29-22/h1,3,6-11,18-19,23H,2,4-5,12-17H2,(H,27,29)
InChIKeyWMINHALMVWCPDG-UHFFFAOYSA-N
MW452.00 g/mol
LogP4.15
Rot. Bonds9

About 3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one

3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one (PubChem CID 10161181) has the molecular formula C25H30ClN5O and a molecular weight of 452.00 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one
PubChem CID10161181
Molecular FormulaC25H30ClN5O
Molecular Weight452.00 g/mol
Exact Mass451.21
IUPAC Name3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESO=C(CC(c1ccc(Cl)cc1)c1ccccn1)N1CCN(CCCCc2cnc[nH]2)CC1
InChIInChI=1S/C25H30ClN5O/c26-21-9-7-20(8-10-21)23(24-6-1-3-11-28-24)17-25(32)31-15-13-30(14-16-31)12-4-2-5-22-18-27-19-29-22/h1,3,6-11,18-19,23H,2,4-5,12-17H2,(H,27,29)
InChIKeyWMINHALMVWCPDG-UHFFFAOYSA-N
XLogP4.15
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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(2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-amine
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Imidazole derivative 8
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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one (CID 10161181) is 3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one is O=C(CC(c1ccc(Cl)cc1)c1ccccn1)N1CCN(CCCCc2cnc[nH]2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one?
The InChIKey is WMINHALMVWCPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O/c26-21-9-7-20(8-10-21)23(24-6-1-3-11-28-24)17-25(32)31-15-13-30(14-16-31)12-4-2-5-22-18-27-19-29-22/h1,3,6-11,18-19,23H,2,4-5,12-17H2,(H,27,29).
What are the key properties of 3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one?
3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one has a molecular weight of 452.00 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 10161181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).