N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide

C21H24N4O5 — CID 3559852

IUPACN-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCOc1ccccc1N1CCN(C(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H24N4O5/c1-15(22-20(26)16-6-5-7-17(14-16)25(28)29)21(27)24-12-10-23(11-13-24)18-8-3-4-9-19(18)30-2/h3-9,14-15H,10-13H2,1-2H3,(H,22,26)
InChIKeyORKXGFFLYMYZNH-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.07
Rot. Bonds6

About N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide

N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 3559852) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID3559852
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC NameN-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCOc1ccccc1N1CCN(C(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H24N4O5/c1-15(22-20(26)16-6-5-7-17(14-16)25(28)29)21(27)24-12-10-23(11-13-24)18-8-3-4-9-19(18)30-2/h3-9,14-15H,10-13H2,1-2H3,(H,22,26)
InChIKeyORKXGFFLYMYZNH-UHFFFAOYSA-N
XLogP2.07
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.07
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 3559852) is N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide is COc1ccccc1N1CCN(C(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is ORKXGFFLYMYZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-15(22-20(26)16-6-5-7-17(14-16)25(28)29)21(27)24-12-10-23(11-13-24)18-8-3-4-9-19(18)30-2/h3-9,14-15H,10-13H2,1-2H3,(H,22,26).
What are the key properties of N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 412.45 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 3559852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).