2-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-1-phenylethanone

C19H26N4O — CID 20641671

IUPAC2-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-1-phenylethanone
SMILESO=C(CN1CCN(CCCCc2cnc[nH]2)CC1)c1ccccc1
InChIInChI=1S/C19H26N4O/c24-19(17-6-2-1-3-7-17)15-23-12-10-22(11-13-23)9-5-4-8-18-14-20-16-21-18/h1-3,6-7,14,16H,4-5,8-13,15H2,(H,20,21)
InChIKeyWWJUELJJWHUKJD-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.23
Rot. Bonds8

About 2-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-1-phenylethanone

2-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-1-phenylethanone (PubChem CID 20641671) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-1-phenylethanone
PubChem CID20641671
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name2-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-1-phenylethanone
SMILESO=C(CN1CCN(CCCCc2cnc[nH]2)CC1)c1ccccc1
InChIInChI=1S/C19H26N4O/c24-19(17-6-2-1-3-7-17)15-23-12-10-22(11-13-23)9-5-4-8-18-14-20-16-21-18/h1-3,6-7,14,16H,4-5,8-13,15H2,(H,20,21)
InChIKeyWWJUELJJWHUKJD-UHFFFAOYSA-N
XLogP2.23
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-1-phenylethanone?
The IUPAC name of 2-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-1-phenylethanone (CID 20641671) is 2-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-1-phenylethanone is O=C(CN1CCN(CCCCc2cnc[nH]2)CC1)c1ccccc1.
What is the InChIKey of 2-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-1-phenylethanone?
The InChIKey is WWJUELJJWHUKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O/c24-19(17-6-2-1-3-7-17)15-23-12-10-22(11-13-23)9-5-4-8-18-14-20-16-21-18/h1-3,6-7,14,16H,4-5,8-13,15H2,(H,20,21).
What are the key properties of 2-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-1-phenylethanone?
2-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-1-phenylethanone has a molecular weight of 326.44 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-1-phenylethanone is sourced from PubChem (CID 20641671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).