1-[5-[4-[4-(chloromethyl)phenyl]imidazol-1-yl]-2-pyridinyl]-4-propan-2-ylpiperazine

C22H26ClN5 — CID 174680396

IUPAC1-[5-[4-[4-(chloromethyl)phenyl]imidazol-1-yl]-2-pyridinyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(c2ccc(-n3cnc(-c4ccc(CCl)cc4)c3)cn2)CC1
InChIInChI=1S/C22H26ClN5/c1-17(2)26-9-11-27(12-10-26)22-8-7-20(14-24-22)28-15-21(25-16-28)19-5-3-18(13-23)4-6-19/h3-8,14-17H,9-13H2,1-2H3
InChIKeyMDCAKLRDCIYUPV-UHFFFAOYSA-N
MW395.94 g/mol
LogP4.20
Rot. Bonds5

About 1-[5-[4-[4-(chloromethyl)phenyl]imidazol-1-yl]-2-pyridinyl]-4-propan-2-ylpiperazine

1-[5-[4-[4-(chloromethyl)phenyl]imidazol-1-yl]-2-pyridinyl]-4-propan-2-ylpiperazine (PubChem CID 174680396) has the molecular formula C22H26ClN5 and a molecular weight of 395.94 g/mol. Its IUPAC name is 1-[5-[4-[4-(chloromethyl)phenyl]imidazol-1-yl]-2-pyridinyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[5-[4-[4-(chloromethyl)phenyl]imidazol-1-yl]-2-pyridinyl]-4-propan-2-ylpiperazine
PubChem CID174680396
Molecular FormulaC22H26ClN5
Molecular Weight395.94 g/mol
Exact Mass395.19
IUPAC Name1-[5-[4-[4-(chloromethyl)phenyl]imidazol-1-yl]-2-pyridinyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(c2ccc(-n3cnc(-c4ccc(CCl)cc4)c3)cn2)CC1
InChIInChI=1S/C22H26ClN5/c1-17(2)26-9-11-27(12-10-26)22-8-7-20(14-24-22)28-15-21(25-16-28)19-5-3-18(13-23)4-6-19/h3-8,14-17H,9-13H2,1-2H3
InChIKeyMDCAKLRDCIYUPV-UHFFFAOYSA-N
XLogP4.20
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.94
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[4-(chloromethyl)phenyl]imidazol-1-yl]-2-pyridinyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[5-[4-[4-(chloromethyl)phenyl]imidazol-1-yl]-2-pyridinyl]-4-propan-2-ylpiperazine (CID 174680396) is 1-[5-[4-[4-(chloromethyl)phenyl]imidazol-1-yl]-2-pyridinyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[5-[4-[4-(chloromethyl)phenyl]imidazol-1-yl]-2-pyridinyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[5-[4-[4-(chloromethyl)phenyl]imidazol-1-yl]-2-pyridinyl]-4-propan-2-ylpiperazine is CC(C)N1CCN(c2ccc(-n3cnc(-c4ccc(CCl)cc4)c3)cn2)CC1.
What is the InChIKey of 1-[5-[4-[4-(chloromethyl)phenyl]imidazol-1-yl]-2-pyridinyl]-4-propan-2-ylpiperazine?
The InChIKey is MDCAKLRDCIYUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5/c1-17(2)26-9-11-27(12-10-26)22-8-7-20(14-24-22)28-15-21(25-16-28)19-5-3-18(13-23)4-6-19/h3-8,14-17H,9-13H2,1-2H3.
What are the key properties of 1-[5-[4-[4-(chloromethyl)phenyl]imidazol-1-yl]-2-pyridinyl]-4-propan-2-ylpiperazine?
1-[5-[4-[4-(chloromethyl)phenyl]imidazol-1-yl]-2-pyridinyl]-4-propan-2-ylpiperazine has a molecular weight of 395.94 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[4-(chloromethyl)phenyl]imidazol-1-yl]-2-pyridinyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 174680396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).