5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide

C14H18ClN3O4 — CID 2169582

IUPAC5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide
SMILESO=C(NCCCN1CCOCC1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18ClN3O4/c15-11-2-3-13(18(20)21)12(10-11)14(19)16-4-1-5-17-6-8-22-9-7-17/h2-3,10H,1,4-9H2,(H,16,19)
InChIKeyAAZQIRSLSBHXGV-UHFFFAOYSA-N
MW327.77 g/mol
LogP1.70
Rot. Bonds6

About 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide

5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide (PubChem CID 2169582) has the molecular formula C14H18ClN3O4 and a molecular weight of 327.77 g/mol. Its IUPAC name is 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide
PubChem CID2169582
Molecular FormulaC14H18ClN3O4
Molecular Weight327.77 g/mol
Exact Mass327.10
IUPAC Name5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide
SMILESO=C(NCCCN1CCOCC1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18ClN3O4/c15-11-2-3-13(18(20)21)12(10-11)14(19)16-4-1-5-17-6-8-22-9-7-17/h2-3,10H,1,4-9H2,(H,16,19)
InChIKeyAAZQIRSLSBHXGV-UHFFFAOYSA-N
XLogP1.70
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide (CID 2169582) is 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide is O=C(NCCCN1CCOCC1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide?
The InChIKey is AAZQIRSLSBHXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O4/c15-11-2-3-13(18(20)21)12(10-11)14(19)16-4-1-5-17-6-8-22-9-7-17/h2-3,10H,1,4-9H2,(H,16,19).
What are the key properties of 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide?
5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide has a molecular weight of 327.77 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide is sourced from PubChem (CID 2169582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).