2-[(1,4-dimethylpiperazin-2-ylidene)amino]-N-(4-methoxyphenyl)-5-nitrobenzamide

C20H23N5O4 — CID 71301450

IUPAC2-[(1,4-dimethylpiperazin-2-ylidene)amino]-N-(4-methoxyphenyl)-5-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2/N=C2/CN(C)CCN2C)cc1
InChIInChI=1S/C20H23N5O4/c1-23-10-11-24(2)19(13-23)22-18-9-6-15(25(27)28)12-17(18)20(26)21-14-4-7-16(29-3)8-5-14/h4-9,12H,10-11,13H2,1-3H3,(H,21,26)/b22-19-
InChIKeyUEPCKCAOFFAEMS-QOCHGBHMSA-N
MW397.44 g/mol
LogP2.76
Rot. Bonds5

About 2-[(1,4-dimethylpiperazin-2-ylidene)amino]-N-(4-methoxyphenyl)-5-nitrobenzamide

2-[(1,4-dimethylpiperazin-2-ylidene)amino]-N-(4-methoxyphenyl)-5-nitrobenzamide (PubChem CID 71301450) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-[(1,4-dimethylpiperazin-2-ylidene)amino]-N-(4-methoxyphenyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-[(1,4-dimethylpiperazin-2-ylidene)amino]-N-(4-methoxyphenyl)-5-nitrobenzamide
PubChem CID71301450
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name2-[(1,4-dimethylpiperazin-2-ylidene)amino]-N-(4-methoxyphenyl)-5-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2/N=C2/CN(C)CCN2C)cc1
InChIInChI=1S/C20H23N5O4/c1-23-10-11-24(2)19(13-23)22-18-9-6-15(25(27)28)12-17(18)20(26)21-14-4-7-16(29-3)8-5-14/h4-9,12H,10-11,13H2,1-3H3,(H,21,26)/b22-19-
InChIKeyUEPCKCAOFFAEMS-QOCHGBHMSA-N
XLogP2.76
TPSA100.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(1,4-dimethylpiperazin-2-ylidene)amino]-N-(4-methoxyphenyl)-5-nitrobenzamide?
The IUPAC name of 2-[(1,4-dimethylpiperazin-2-ylidene)amino]-N-(4-methoxyphenyl)-5-nitrobenzamide (CID 71301450) is 2-[(1,4-dimethylpiperazin-2-ylidene)amino]-N-(4-methoxyphenyl)-5-nitrobenzamide.
What is the SMILES notation for 2-[(1,4-dimethylpiperazin-2-ylidene)amino]-N-(4-methoxyphenyl)-5-nitrobenzamide?
The canonical SMILES for 2-[(1,4-dimethylpiperazin-2-ylidene)amino]-N-(4-methoxyphenyl)-5-nitrobenzamide is COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2/N=C2/CN(C)CCN2C)cc1.
What is the InChIKey of 2-[(1,4-dimethylpiperazin-2-ylidene)amino]-N-(4-methoxyphenyl)-5-nitrobenzamide?
The InChIKey is UEPCKCAOFFAEMS-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-23-10-11-24(2)19(13-23)22-18-9-6-15(25(27)28)12-17(18)20(26)21-14-4-7-16(29-3)8-5-14/h4-9,12H,10-11,13H2,1-3H3,(H,21,26)/b22-19-.
What are the key properties of 2-[(1,4-dimethylpiperazin-2-ylidene)amino]-N-(4-methoxyphenyl)-5-nitrobenzamide?
2-[(1,4-dimethylpiperazin-2-ylidene)amino]-N-(4-methoxyphenyl)-5-nitrobenzamide has a molecular weight of 397.44 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dimethylpiperazin-2-ylidene)amino]-N-(4-methoxyphenyl)-5-nitrobenzamide is sourced from PubChem (CID 71301450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).