2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide

C13H16ClN3O5 — CID 51092469

IUPAC2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide
SMILESCOCCNC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H16ClN3O5/c1-22-7-6-15-12(18)4-5-16-13(19)10-3-2-9(17(20)21)8-11(10)14/h2-3,8H,4-7H2,1H3,(H,15,18)(H,16,19)
InChIKeyPUHURFBQIXGZOA-UHFFFAOYSA-N
MW329.74 g/mol
LogP1.13
Rot. Bonds8

About 2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide

2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide (PubChem CID 51092469) has the molecular formula C13H16ClN3O5 and a molecular weight of 329.74 g/mol. Its IUPAC name is 2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide
PubChem CID51092469
Molecular FormulaC13H16ClN3O5
Molecular Weight329.74 g/mol
Exact Mass329.08
IUPAC Name2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide
SMILESCOCCNC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H16ClN3O5/c1-22-7-6-15-12(18)4-5-16-13(19)10-3-2-9(17(20)21)8-11(10)14/h2-3,8H,4-7H2,1H3,(H,15,18)(H,16,19)
InChIKeyPUHURFBQIXGZOA-UHFFFAOYSA-N
XLogP1.13
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 51.13
H-Bond Donors ≤ 52
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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Related Compounds

2-chloro-4-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 115577626
4-amino-2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide
CID 115738491
2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide
CID 103877654
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide
CID 47080227
2-(2-chloro-4-nitroanilino)-N-(2-methoxyethyl)acetamide
CID 26448563
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882
2-(2-chloro-N-methyl-4-nitroanilino)-N-(2-methoxyethyl)acetamide
CID 24508374
2-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-4-nitrobenzamide
CID 103801673
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide (CID 51092469) is 2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide is COCCNC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide?
The InChIKey is PUHURFBQIXGZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O5/c1-22-7-6-15-12(18)4-5-16-13(19)10-3-2-9(17(20)21)8-11(10)14/h2-3,8H,4-7H2,1H3,(H,15,18)(H,16,19).
What are the key properties of 2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide?
2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide has a molecular weight of 329.74 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide is sourced from PubChem (CID 51092469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).