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

C22H28N4O4 — CID 15050920

IUPACN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-nitrobenzamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H28N4O4/c1-30-21-7-3-2-6-20(21)25-16-14-24(15-17-25)13-5-4-12-23-22(27)18-8-10-19(11-9-18)26(28)29/h2-3,6-11H,4-5,12-17H2,1H3,(H,23,27)
InChIKeyNAUDPBJHJUYRNH-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.94
Rot. Bonds9

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

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-nitrobenzamide (PubChem CID 15050920) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-nitrobenzamide
PubChem CID15050920
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC NameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-nitrobenzamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H28N4O4/c1-30-21-7-3-2-6-20(21)25-16-14-24(15-17-25)13-5-4-12-23-22(27)18-8-10-19(11-9-18)26(28)29/h2-3,6-11H,4-5,12-17H2,1H3,(H,23,27)
InChIKeyNAUDPBJHJUYRNH-UHFFFAOYSA-N
XLogP2.94
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-nitrobenzamide (CID 15050920) is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-nitrobenzamide is COc1ccccc1N1CCN(CCCCNC(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-nitrobenzamide?
The InChIKey is NAUDPBJHJUYRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-30-21-7-3-2-6-20(21)25-16-14-24(15-17-25)13-5-4-12-23-22(27)18-8-10-19(11-9-18)26(28)29/h2-3,6-11H,4-5,12-17H2,1H3,(H,23,27).
What are the key properties of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-nitrobenzamide?
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-nitrobenzamide has a molecular weight of 412.49 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-nitrobenzamide is sourced from PubChem (CID 15050920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).