N-(4-methoxyphenyl)-4-[3-(4-methylpiperazin-1-yl)propoxy]-3-nitrobenzamide

C22H28N4O5 — CID 166634448

IUPACN-(4-methoxyphenyl)-4-[3-(4-methylpiperazin-1-yl)propoxy]-3-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2ccc(OCCCN3CCN(C)CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H28N4O5/c1-24-11-13-25(14-12-24)10-3-15-31-21-9-4-17(16-20(21)26(28)29)22(27)23-18-5-7-19(30-2)8-6-18/h4-9,16H,3,10-15H2,1-2H3,(H,23,27)
InChIKeyKNWUERGGXSHEMK-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.87
Rot. Bonds9

About N-(4-methoxyphenyl)-4-[3-(4-methylpiperazin-1-yl)propoxy]-3-nitrobenzamide

N-(4-methoxyphenyl)-4-[3-(4-methylpiperazin-1-yl)propoxy]-3-nitrobenzamide (PubChem CID 166634448) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-[3-(4-methylpiperazin-1-yl)propoxy]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-[3-(4-methylpiperazin-1-yl)propoxy]-3-nitrobenzamide
PubChem CID166634448
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC NameN-(4-methoxyphenyl)-4-[3-(4-methylpiperazin-1-yl)propoxy]-3-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2ccc(OCCCN3CCN(C)CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H28N4O5/c1-24-11-13-25(14-12-24)10-3-15-31-21-9-4-17(16-20(21)26(28)29)22(27)23-18-5-7-19(30-2)8-6-18/h4-9,16H,3,10-15H2,1-2H3,(H,23,27)
InChIKeyKNWUERGGXSHEMK-UHFFFAOYSA-N
XLogP2.87
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

4-methoxy-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrobenzamide
CID 25396889
N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 17388057
4-butoxy-N-(3,4-dichlorophenyl)-3-nitrobenzamide
CID 118878011
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid
CID 5241323
3-methoxy-N-(4-methoxyphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1255593
N-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]benzamide
CID 8007533
N-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839035
4-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 41442755
N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide
CID 3346211
4-butoxy-3-ethoxy-N-(4-methoxyphenyl)benzamide
CID 27228846
4-ethoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide
CID 2196430

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-[3-(4-methylpiperazin-1-yl)propoxy]-3-nitrobenzamide?
The IUPAC name of N-(4-methoxyphenyl)-4-[3-(4-methylpiperazin-1-yl)propoxy]-3-nitrobenzamide (CID 166634448) is N-(4-methoxyphenyl)-4-[3-(4-methylpiperazin-1-yl)propoxy]-3-nitrobenzamide.
What is the SMILES notation for N-(4-methoxyphenyl)-4-[3-(4-methylpiperazin-1-yl)propoxy]-3-nitrobenzamide?
The canonical SMILES for N-(4-methoxyphenyl)-4-[3-(4-methylpiperazin-1-yl)propoxy]-3-nitrobenzamide is COc1ccc(NC(=O)c2ccc(OCCCN3CCN(C)CC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-[3-(4-methylpiperazin-1-yl)propoxy]-3-nitrobenzamide?
The InChIKey is KNWUERGGXSHEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-24-11-13-25(14-12-24)10-3-15-31-21-9-4-17(16-20(21)26(28)29)22(27)23-18-5-7-19(30-2)8-6-18/h4-9,16H,3,10-15H2,1-2H3,(H,23,27).
What are the key properties of N-(4-methoxyphenyl)-4-[3-(4-methylpiperazin-1-yl)propoxy]-3-nitrobenzamide?
N-(4-methoxyphenyl)-4-[3-(4-methylpiperazin-1-yl)propoxy]-3-nitrobenzamide has a molecular weight of 428.49 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-[3-(4-methylpiperazin-1-yl)propoxy]-3-nitrobenzamide is sourced from PubChem (CID 166634448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).