N-[2-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide

C22H27N5O4 — CID 2968391

IUPACN-[2-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCN1CCN(c2ccccc2NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H27N5O4/c1-24-8-10-25(11-9-24)19-5-3-2-4-18(19)23-22(28)17-6-7-20(21(16-17)27(29)30)26-12-14-31-15-13-26/h2-7,16H,8-15H2,1H3,(H,23,28)
InChIKeyKBPIASGNVHSVIQ-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.44
Rot. Bonds5

About N-[2-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[2-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 2968391) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID2968391
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC NameN-[2-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCN1CCN(c2ccccc2NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H27N5O4/c1-24-8-10-25(11-9-24)19-5-3-2-4-18(19)23-22(28)17-6-7-20(21(16-17)27(29)30)26-12-14-31-15-13-26/h2-7,16H,8-15H2,1H3,(H,23,28)
InChIKeyKBPIASGNVHSVIQ-UHFFFAOYSA-N
XLogP2.44
TPSA91.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 2968391) is N-[2-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide is CN1CCN(c2ccccc2NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is KBPIASGNVHSVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-24-8-10-25(11-9-24)19-5-3-2-4-18(19)23-22(28)17-6-7-20(21(16-17)27(29)30)26-12-14-31-15-13-26/h2-7,16H,8-15H2,1H3,(H,23,28).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[2-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 425.49 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 2968391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).