N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-[(2-nitrobenzoyl)amino]benzamide

C22H21N3O4 — CID 145008543

IUPACN-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-[(2-nitrobenzoyl)amino]benzamide
SMILESC=C/C=C(\C=C)CCNC(=O)c1ccccc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H21N3O4/c1-3-9-16(4-2)14-15-23-21(26)17-10-5-7-12-19(17)24-22(27)18-11-6-8-13-20(18)25(28)29/h3-13H,1-2,14-15H2,(H,23,26)(H,24,27)/b16-9+
InChIKeyWZOZBHOXHIEBPR-CXUHLZMHSA-N
MW391.43 g/mol
LogP4.27
Rot. Bonds9

About N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-[(2-nitrobenzoyl)amino]benzamide

N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-[(2-nitrobenzoyl)amino]benzamide (PubChem CID 145008543) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-[(2-nitrobenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-[(2-nitrobenzoyl)amino]benzamide
PubChem CID145008543
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC NameN-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-[(2-nitrobenzoyl)amino]benzamide
SMILESC=C/C=C(\C=C)CCNC(=O)c1ccccc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H21N3O4/c1-3-9-16(4-2)14-15-23-21(26)17-10-5-7-12-19(17)24-22(27)18-11-6-8-13-20(18)25(28)29/h3-13H,1-2,14-15H2,(H,23,26)(H,24,27)/b16-9+
InChIKeyWZOZBHOXHIEBPR-CXUHLZMHSA-N
XLogP4.27
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-[(2-nitrobenzoyl)amino]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

2-nitro-N-[5-[(2-nitrobenzoyl)amino]naphthalen-1-yl]benzamide
CID 15997975
methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 12618654
N-tert-butyl-2-[(2-nitrobenzoyl)amino]benzamide
CID 4264327
[2-[(2-nitrobenzoyl)amino]phenyl]carbamic acid
CID 69256902
2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
CID 4946023
N-[2-(ethylcarbamoyl)phenyl]-2-methyl-3-nitrobenzamide
CID 35361781
2-[(2-nitrobenzoyl)carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 4929909
N-(3-chloropropyl)-2-nitrobenzamide
CID 3113440
N-(3-iodopropyl)-2-nitrobenzamide
CID 114504241
2-[(2-nitrobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42426628
N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848
N-[2-(ethylamino)ethyl]-2-nitrobenzamide
CID 62658043

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-[(2-nitrobenzoyl)amino]benzamide?
The IUPAC name of N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-[(2-nitrobenzoyl)amino]benzamide (CID 145008543) is N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-[(2-nitrobenzoyl)amino]benzamide.
What is the SMILES notation for N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-[(2-nitrobenzoyl)amino]benzamide?
The canonical SMILES for N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-[(2-nitrobenzoyl)amino]benzamide is C=C/C=C(\C=C)CCNC(=O)c1ccccc1NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-[(2-nitrobenzoyl)amino]benzamide?
The InChIKey is WZOZBHOXHIEBPR-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-3-9-16(4-2)14-15-23-21(26)17-10-5-7-12-19(17)24-22(27)18-11-6-8-13-20(18)25(28)29/h3-13H,1-2,14-15H2,(H,23,26)(H,24,27)/b16-9+.
What are the key properties of N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-[(2-nitrobenzoyl)amino]benzamide?
N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-[(2-nitrobenzoyl)amino]benzamide has a molecular weight of 391.43 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-[(2-nitrobenzoyl)amino]benzamide is sourced from PubChem (CID 145008543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).