N-(2-chloro-4-nitrophenyl)-2-hydroxy-4-(3-morpholin-4-ylpropoxy)benzamide

C20H22ClN3O6 — CID 91937893

IUPACN-(2-chloro-4-nitrophenyl)-2-hydroxy-4-(3-morpholin-4-ylpropoxy)benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(OCCCN2CCOCC2)cc1O
InChIInChI=1S/C20H22ClN3O6/c21-17-12-14(24(27)28)2-5-18(17)22-20(26)16-4-3-15(13-19(16)25)30-9-1-6-23-7-10-29-11-8-23/h2-5,12-13,25H,1,6-11H2,(H,22,26)
InChIKeyJSFQEYLHQKILJI-UHFFFAOYSA-N
MW435.86 g/mol
LogP3.31
Rot. Bonds8

About N-(2-chloro-4-nitrophenyl)-2-hydroxy-4-(3-morpholin-4-ylpropoxy)benzamide

N-(2-chloro-4-nitrophenyl)-2-hydroxy-4-(3-morpholin-4-ylpropoxy)benzamide (PubChem CID 91937893) has the molecular formula C20H22ClN3O6 and a molecular weight of 435.86 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-hydroxy-4-(3-morpholin-4-ylpropoxy)benzamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-hydroxy-4-(3-morpholin-4-ylpropoxy)benzamide
PubChem CID91937893
Molecular FormulaC20H22ClN3O6
Molecular Weight435.86 g/mol
Exact Mass435.12
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-hydroxy-4-(3-morpholin-4-ylpropoxy)benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(OCCCN2CCOCC2)cc1O
InChIInChI=1S/C20H22ClN3O6/c21-17-12-14(24(27)28)2-5-18(17)22-20(26)16-4-3-15(13-19(16)25)30-9-1-6-23-7-10-29-11-8-23/h2-5,12-13,25H,1,6-11H2,(H,22,26)
InChIKeyJSFQEYLHQKILJI-UHFFFAOYSA-N
XLogP3.31
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-hydroxy-4-(3-morpholin-4-ylpropoxy)benzamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-hydroxy-4-(3-morpholin-4-ylpropoxy)benzamide (CID 91937893) is N-(2-chloro-4-nitrophenyl)-2-hydroxy-4-(3-morpholin-4-ylpropoxy)benzamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-hydroxy-4-(3-morpholin-4-ylpropoxy)benzamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-hydroxy-4-(3-morpholin-4-ylpropoxy)benzamide is O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(OCCCN2CCOCC2)cc1O.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-hydroxy-4-(3-morpholin-4-ylpropoxy)benzamide?
The InChIKey is JSFQEYLHQKILJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O6/c21-17-12-14(24(27)28)2-5-18(17)22-20(26)16-4-3-15(13-19(16)25)30-9-1-6-23-7-10-29-11-8-23/h2-5,12-13,25H,1,6-11H2,(H,22,26).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-hydroxy-4-(3-morpholin-4-ylpropoxy)benzamide?
N-(2-chloro-4-nitrophenyl)-2-hydroxy-4-(3-morpholin-4-ylpropoxy)benzamide has a molecular weight of 435.86 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-hydroxy-4-(3-morpholin-4-ylpropoxy)benzamide is sourced from PubChem (CID 91937893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).