3-[[2-(dicyclohexylamino)-2-oxoethyl]-(4-nitrobenzoyl)amino]propyl-diethylazanium chloride

C28H45ClN4O4 — CID 110168580

IUPAC3-[[2-(dicyclohexylamino)-2-oxoethyl]-(4-nitrobenzoyl)amino]propyl-diethylazanium chloride
SMILESCC[NH+](CC)CCCN(CC(=O)N(C1CCCCC1)C1CCCCC1)C(=O)c1ccc([N+](=O)[O-])cc1.[Cl-]
InChIInChI=1S/C28H44N4O4.ClH/c1-3-29(4-2)20-11-21-30(28(34)23-16-18-26(19-17-23)32(35)36)22-27(33)31(24-12-7-5-8-13-24)25-14-9-6-10-15-25;/h16-19,24-25H,3-15,20-22H2,1-2H3;1H
InChIKeyWGPYEBDVQYXFCD-UHFFFAOYSA-N
MW537.15 g/mol
LogP0.85
Rot. Bonds12

About 3-[[2-(dicyclohexylamino)-2-oxoethyl]-(4-nitrobenzoyl)amino]propyl-diethylazanium chloride

3-[[2-(dicyclohexylamino)-2-oxoethyl]-(4-nitrobenzoyl)amino]propyl-diethylazanium chloride (PubChem CID 110168580) has the molecular formula C28H45ClN4O4 and a molecular weight of 537.15 g/mol. Its IUPAC name is 3-[[2-(dicyclohexylamino)-2-oxoethyl]-(4-nitrobenzoyl)amino]propyl-diethylazanium chloride.

Molecular Properties

Compound Name3-[[2-(dicyclohexylamino)-2-oxoethyl]-(4-nitrobenzoyl)amino]propyl-diethylazanium chloride
PubChem CID110168580
Molecular FormulaC28H45ClN4O4
Molecular Weight537.15 g/mol
Exact Mass536.31
IUPAC Name3-[[2-(dicyclohexylamino)-2-oxoethyl]-(4-nitrobenzoyl)amino]propyl-diethylazanium chloride
SMILESCC[NH+](CC)CCCN(CC(=O)N(C1CCCCC1)C1CCCCC1)C(=O)c1ccc([N+](=O)[O-])cc1.[Cl-]
InChIInChI=1S/C28H44N4O4.ClH/c1-3-29(4-2)20-11-21-30(28(34)23-16-18-26(19-17-23)32(35)36)22-27(33)31(24-12-7-5-8-13-24)25-14-9-6-10-15-25;/h16-19,24-25H,3-15,20-22H2,1-2H3;1H
InChIKeyWGPYEBDVQYXFCD-UHFFFAOYSA-N
XLogP0.85
TPSA88.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.15
LogP ≤ 50.85
H-Bond Donors ≤ 51
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'}

Analyze 3-[[2-(dicyclohexylamino)-2-oxoethyl]-(4-nitrobenzoyl)amino]propyl-diethylazanium chloride 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 3-[[2-(dicyclohexylamino)-2-oxoethyl]-(4-nitrobenzoyl)amino]propyl-diethylazanium chloride?
The IUPAC name of 3-[[2-(dicyclohexylamino)-2-oxoethyl]-(4-nitrobenzoyl)amino]propyl-diethylazanium chloride (CID 110168580) is 3-[[2-(dicyclohexylamino)-2-oxoethyl]-(4-nitrobenzoyl)amino]propyl-diethylazanium chloride.
What is the SMILES notation for 3-[[2-(dicyclohexylamino)-2-oxoethyl]-(4-nitrobenzoyl)amino]propyl-diethylazanium chloride?
The canonical SMILES for 3-[[2-(dicyclohexylamino)-2-oxoethyl]-(4-nitrobenzoyl)amino]propyl-diethylazanium chloride is CC[NH+](CC)CCCN(CC(=O)N(C1CCCCC1)C1CCCCC1)C(=O)c1ccc([N+](=O)[O-])cc1.[Cl-].
What is the InChIKey of 3-[[2-(dicyclohexylamino)-2-oxoethyl]-(4-nitrobenzoyl)amino]propyl-diethylazanium chloride?
The InChIKey is WGPYEBDVQYXFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O4.ClH/c1-3-29(4-2)20-11-21-30(28(34)23-16-18-26(19-17-23)32(35)36)22-27(33)31(24-12-7-5-8-13-24)25-14-9-6-10-15-25;/h16-19,24-25H,3-15,20-22H2,1-2H3;1H.
What are the key properties of 3-[[2-(dicyclohexylamino)-2-oxoethyl]-(4-nitrobenzoyl)amino]propyl-diethylazanium chloride?
3-[[2-(dicyclohexylamino)-2-oxoethyl]-(4-nitrobenzoyl)amino]propyl-diethylazanium chloride has a molecular weight of 537.15 g/mol, XLogP of 0.85, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dicyclohexylamino)-2-oxoethyl]-(4-nitrobenzoyl)amino]propyl-diethylazanium chloride is sourced from PubChem (CID 110168580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).