5-[bis(2-hydroxyethyl)amino]-2-nitro-N-phenylbenzamide

C17H19N3O5 — CID 141227765

IUPAC5-[bis(2-hydroxyethyl)amino]-2-nitro-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1cc(N(CCO)CCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O5/c21-10-8-19(9-11-22)14-6-7-16(20(24)25)15(12-14)17(23)18-13-4-2-1-3-5-13/h1-7,12,21-22H,8-11H2,(H,18,23)
InChIKeyPJJROWDFLXRZKP-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.64
Rot. Bonds8

About 5-[bis(2-hydroxyethyl)amino]-2-nitro-N-phenylbenzamide

5-[bis(2-hydroxyethyl)amino]-2-nitro-N-phenylbenzamide (PubChem CID 141227765) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 5-[bis(2-hydroxyethyl)amino]-2-nitro-N-phenylbenzamide.

Molecular Properties

Compound Name5-[bis(2-hydroxyethyl)amino]-2-nitro-N-phenylbenzamide
PubChem CID141227765
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name5-[bis(2-hydroxyethyl)amino]-2-nitro-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1cc(N(CCO)CCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O5/c21-10-8-19(9-11-22)14-6-7-16(20(24)25)15(12-14)17(23)18-13-4-2-1-3-5-13/h1-7,12,21-22H,8-11H2,(H,18,23)
InChIKeyPJJROWDFLXRZKP-UHFFFAOYSA-N
XLogP1.64
TPSA115.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-nitro-N-phenylbenzamide
CID 4135938
1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104613534
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol
CID 61233656
N-(4-fluorophenyl)-5-(methylamino)-2-nitrobenzamide
CID 62167428
2-[N-(2-hydroxyethyl)anilino]-N-(2-nitrophenyl)acetamide
CID 110877217
3-deuterio-2-nitro-N-phenylbenzamide
CID 175816152
1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone
CID 104529568
2-nitro-N-(4-phenylphenyl)benzamide
CID 3096329
2,3-dinitro-N-phenylbenzamide
CID 18931494
2-hydroxy-3-nitro-N-phenylbenzamide;2-hydroxy-N-phenylbenzamide
CID 157455214
N-(4-ethylphenyl)-5-fluoro-2-nitrobenzamide
CID 60875833

Frequently Asked Questions

What is the IUPAC name of 5-[bis(2-hydroxyethyl)amino]-2-nitro-N-phenylbenzamide?
The IUPAC name of 5-[bis(2-hydroxyethyl)amino]-2-nitro-N-phenylbenzamide (CID 141227765) is 5-[bis(2-hydroxyethyl)amino]-2-nitro-N-phenylbenzamide.
What is the SMILES notation for 5-[bis(2-hydroxyethyl)amino]-2-nitro-N-phenylbenzamide?
The canonical SMILES for 5-[bis(2-hydroxyethyl)amino]-2-nitro-N-phenylbenzamide is O=C(Nc1ccccc1)c1cc(N(CCO)CCO)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[bis(2-hydroxyethyl)amino]-2-nitro-N-phenylbenzamide?
The InChIKey is PJJROWDFLXRZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c21-10-8-19(9-11-22)14-6-7-16(20(24)25)15(12-14)17(23)18-13-4-2-1-3-5-13/h1-7,12,21-22H,8-11H2,(H,18,23).
What are the key properties of 5-[bis(2-hydroxyethyl)amino]-2-nitro-N-phenylbenzamide?
5-[bis(2-hydroxyethyl)amino]-2-nitro-N-phenylbenzamide has a molecular weight of 345.36 g/mol, XLogP of 1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(2-hydroxyethyl)amino]-2-nitro-N-phenylbenzamide is sourced from PubChem (CID 141227765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).