1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one

C27H30N2O2 — CID 2944402

IUPAC1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30N2O2/c30-26(17-10-22-31-25-15-8-3-9-16-25)28-18-20-29(21-19-28)27(23-11-4-1-5-12-23)24-13-6-2-7-14-24/h1-9,11-16,27H,10,17-22H2
InChIKeyAHHAIGPXRJMSJL-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.78
Rot. Bonds8

About 1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one

1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one (PubChem CID 2944402) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one
PubChem CID2944402
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30N2O2/c30-26(17-10-22-31-25-15-8-3-9-16-25)28-18-20-29(21-19-28)27(23-11-4-1-5-12-23)24-13-6-2-7-14-24/h1-9,11-16,27H,10,17-22H2
InChIKeyAHHAIGPXRJMSJL-UHFFFAOYSA-N
XLogP4.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 95348965
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 39161575
1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 1390511
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone
CID 2893693
1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride
CID 2893953
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione
CID 66794938
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one (CID 2944402) is 1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one is O=C(CCCOc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one?
The InChIKey is AHHAIGPXRJMSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c30-26(17-10-22-31-25-15-8-3-9-16-25)28-18-20-29(21-19-28)27(23-11-4-1-5-12-23)24-13-6-2-7-14-24/h1-9,11-16,27H,10,17-22H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one?
1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one has a molecular weight of 414.55 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one is sourced from PubChem (CID 2944402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).