N-(4-chloro-3-nitrophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide

C20H22ClN5O6 — CID 3146345

IUPACN-(4-chloro-3-nitrophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22ClN5O6/c21-16-4-3-15(13-18(16)25(28)29)23-20(27)14-2-5-17(19(12-14)26(30)31)22-6-1-7-24-8-10-32-11-9-24/h2-5,12-13,22H,1,6-11H2,(H,23,27)
InChIKeyBTBWJHWUVXDWSX-UHFFFAOYSA-N
MW463.88 g/mol
LogP3.54
Rot. Bonds9

About N-(4-chloro-3-nitrophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide

N-(4-chloro-3-nitrophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide (PubChem CID 3146345) has the molecular formula C20H22ClN5O6 and a molecular weight of 463.88 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide
PubChem CID3146345
Molecular FormulaC20H22ClN5O6
Molecular Weight463.88 g/mol
Exact Mass463.13
IUPAC NameN-(4-chloro-3-nitrophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22ClN5O6/c21-16-4-3-15(13-18(16)25(28)29)23-20(27)14-2-5-17(19(12-14)26(30)31)22-6-1-7-24-8-10-32-11-9-24/h2-5,12-13,22H,1,6-11H2,(H,23,27)
InChIKeyBTBWJHWUVXDWSX-UHFFFAOYSA-N
XLogP3.54
TPSA139.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.88
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze N-(4-chloro-3-nitrophenyl)-4-(3-morpholin-4-ylpropylamino)-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-(4-chloro-3-nitrophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide (CID 3146345) is N-(4-chloro-3-nitrophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide is O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide?
The InChIKey is BTBWJHWUVXDWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O6/c21-16-4-3-15(13-18(16)25(28)29)23-20(27)14-2-5-17(19(12-14)26(30)31)22-6-1-7-24-8-10-32-11-9-24/h2-5,12-13,22H,1,6-11H2,(H,23,27).
What are the key properties of N-(4-chloro-3-nitrophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide?
N-(4-chloro-3-nitrophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide has a molecular weight of 463.88 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide is sourced from PubChem (CID 3146345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).