3-(4-benzylpiperazin-1-yl)-1-[4-(4-nitrophenoxy)phenyl]propan-1-one

C26H27N3O4 — CID 10118742

IUPAC3-(4-benzylpiperazin-1-yl)-1-[4-(4-nitrophenoxy)phenyl]propan-1-one
SMILESO=C(CCN1CCN(Cc2ccccc2)CC1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H27N3O4/c30-26(14-15-27-16-18-28(19-17-27)20-21-4-2-1-3-5-21)22-6-10-24(11-7-22)33-25-12-8-23(9-13-25)29(31)32/h1-13H,14-20H2
InChIKeyJDTAGSKXPIXSRK-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.78
Rot. Bonds9

About 3-(4-benzylpiperazin-1-yl)-1-[4-(4-nitrophenoxy)phenyl]propan-1-one

3-(4-benzylpiperazin-1-yl)-1-[4-(4-nitrophenoxy)phenyl]propan-1-one (PubChem CID 10118742) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-1-[4-(4-nitrophenoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-1-[4-(4-nitrophenoxy)phenyl]propan-1-one
PubChem CID10118742
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name3-(4-benzylpiperazin-1-yl)-1-[4-(4-nitrophenoxy)phenyl]propan-1-one
SMILESO=C(CCN1CCN(Cc2ccccc2)CC1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H27N3O4/c30-26(14-15-27-16-18-28(19-17-27)20-21-4-2-1-3-5-21)22-6-10-24(11-7-22)33-25-12-8-23(9-13-25)29(31)32/h1-13H,14-20H2
InChIKeyJDTAGSKXPIXSRK-UHFFFAOYSA-N
XLogP4.78
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-benzylpiperazin-1-yl)-1-[4-(2,4-dinitroanilino)phenyl]propan-1-one;dihydrochloride
CID 87824427
1-(4-phenoxyphenyl)-3-(4-propylpiperazin-1-yl)propan-1-one
CID 15870243
1-(4-phenoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 82051060
1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid
CID 93213304
3-(4-benzylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)propan-1-one;dihydrochloride
CID 10159552
5-(4-benzylpiperazin-1-yl)-1-phenylpentan-1-one
CID 59229808
3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one
CID 10161778
2-chloro-1-[4-(4-nitrophenoxy)phenyl]ethanone
CID 93192486
3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one;dihydrochloride
CID 10161777
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide
CID 7964592
3-(4-benzylpiperazin-1-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)propan-1-one;dihydrochloride
CID 10185910
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-1-[4-(4-nitrophenoxy)phenyl]propan-1-one?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-1-[4-(4-nitrophenoxy)phenyl]propan-1-one (CID 10118742) is 3-(4-benzylpiperazin-1-yl)-1-[4-(4-nitrophenoxy)phenyl]propan-1-one.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-1-[4-(4-nitrophenoxy)phenyl]propan-1-one?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-1-[4-(4-nitrophenoxy)phenyl]propan-1-one is O=C(CCN1CCN(Cc2ccccc2)CC1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-1-[4-(4-nitrophenoxy)phenyl]propan-1-one?
The InChIKey is JDTAGSKXPIXSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c30-26(14-15-27-16-18-28(19-17-27)20-21-4-2-1-3-5-21)22-6-10-24(11-7-22)33-25-12-8-23(9-13-25)29(31)32/h1-13H,14-20H2.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-1-[4-(4-nitrophenoxy)phenyl]propan-1-one?
3-(4-benzylpiperazin-1-yl)-1-[4-(4-nitrophenoxy)phenyl]propan-1-one has a molecular weight of 445.52 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-1-[4-(4-nitrophenoxy)phenyl]propan-1-one is sourced from PubChem (CID 10118742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).