1-(4-hydroxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

C19H21N3O4 — CID 155559573

IUPAC1-(4-hydroxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(O)cc1
InChIInChI=1S/C19H21N3O4/c23-18-7-1-15(2-8-18)19(24)9-10-20-11-13-21(14-12-20)16-3-5-17(6-4-16)22(25)26/h1-8,23H,9-14H2
InChIKeyFTHZDVPAMIBSRL-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.70
Rot. Bonds6

About 1-(4-hydroxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

1-(4-hydroxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (PubChem CID 155559573) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
PubChem CID155559573
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name1-(4-hydroxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(O)cc1
InChIInChI=1S/C19H21N3O4/c23-18-7-1-15(2-8-18)19(24)9-10-20-11-13-21(14-12-20)16-3-5-17(6-4-16)22(25)26/h1-8,23H,9-14H2
InChIKeyFTHZDVPAMIBSRL-UHFFFAOYSA-N
XLogP2.70
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-(4-hydroxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (CID 155559573) is 1-(4-hydroxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(4-hydroxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(4-hydroxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is O=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(O)cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is FTHZDVPAMIBSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c23-18-7-1-15(2-8-18)19(24)9-10-20-11-13-21(14-12-20)16-3-5-17(6-4-16)22(25)26/h1-8,23H,9-14H2.
What are the key properties of 1-(4-hydroxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
1-(4-hydroxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 355.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 155559573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).