2-chloro-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide

C26H25ClN4O4 — CID 3645950

IUPAC2-chloro-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide
SMILESO=C(NC(CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C26H25ClN4O4/c27-23-9-5-4-8-22(23)26(33)28-24(19-6-2-1-3-7-19)18-25(32)30-16-14-29(15-17-30)20-10-12-21(13-11-20)31(34)35/h1-13,24H,14-18H2,(H,28,33)
InChIKeyFKWBFMFHMPAYOM-UHFFFAOYSA-N
MW492.96 g/mol
LogP4.46
Rot. Bonds7

About 2-chloro-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide

2-chloro-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 3645950) has the molecular formula C26H25ClN4O4 and a molecular weight of 492.96 g/mol. Its IUPAC name is 2-chloro-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide
PubChem CID3645950
Molecular FormulaC26H25ClN4O4
Molecular Weight492.96 g/mol
Exact Mass492.16
IUPAC Name2-chloro-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide
SMILESO=C(NC(CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C26H25ClN4O4/c27-23-9-5-4-8-22(23)26(33)28-24(19-6-2-1-3-7-19)18-25(32)30-16-14-29(15-17-30)20-10-12-21(13-11-20)31(34)35/h1-13,24H,14-18H2,(H,28,33)
InChIKeyFKWBFMFHMPAYOM-UHFFFAOYSA-N
XLogP4.46
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-chloro-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide (CID 3645950) is 2-chloro-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide is O=C(NC(CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is FKWBFMFHMPAYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4/c27-23-9-5-4-8-22(23)26(33)28-24(19-6-2-1-3-7-19)18-25(32)30-16-14-29(15-17-30)20-10-12-21(13-11-20)31(34)35/h1-13,24H,14-18H2,(H,28,33).
What are the key properties of 2-chloro-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide?
2-chloro-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 492.96 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 3645950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).