4-[ethyl-[(3-fluorophenyl)methyl]amino]-3-nitrobenzamide

C16H16FN3O3 — CID 24632860

IUPAC4-[ethyl-[(3-fluorophenyl)methyl]amino]-3-nitrobenzamide
SMILESCCN(Cc1cccc(F)c1)c1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16FN3O3/c1-2-19(10-11-4-3-5-13(17)8-11)14-7-6-12(16(18)21)9-15(14)20(22)23/h3-9H,2,10H2,1H3,(H2,18,21)
InChIKeyIHNPLSDPVDPODN-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.86
Rot. Bonds6

About 4-[ethyl-[(3-fluorophenyl)methyl]amino]-3-nitrobenzamide

4-[ethyl-[(3-fluorophenyl)methyl]amino]-3-nitrobenzamide (PubChem CID 24632860) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is 4-[ethyl-[(3-fluorophenyl)methyl]amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[ethyl-[(3-fluorophenyl)methyl]amino]-3-nitrobenzamide
PubChem CID24632860
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name4-[ethyl-[(3-fluorophenyl)methyl]amino]-3-nitrobenzamide
SMILESCCN(Cc1cccc(F)c1)c1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16FN3O3/c1-2-19(10-11-4-3-5-13(17)8-11)14-7-6-12(16(18)21)9-15(14)20(22)23/h3-9H,2,10H2,1H3,(H2,18,21)
InChIKeyIHNPLSDPVDPODN-UHFFFAOYSA-N
XLogP2.86
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-nitrobenzamide
CID 134051274
4-[ethyl-[(3-fluorophenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 18144592
4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide
CID 39985138
ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate
CID 62005884
methyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate
CID 62006321
2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid
CID 79264114
4-[ethyl(propyl)amino]-3-nitrobenzoic acid
CID 43268917
3-amino-4-[[(3-fluorophenyl)methyl-methylamino]methyl]benzamide
CID 43375822
2-(3-fluorophenyl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 61079539
4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76934984
4-ethyl-3-nitrobenzamide
CID 57169483

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[(3-fluorophenyl)methyl]amino]-3-nitrobenzamide?
The IUPAC name of 4-[ethyl-[(3-fluorophenyl)methyl]amino]-3-nitrobenzamide (CID 24632860) is 4-[ethyl-[(3-fluorophenyl)methyl]amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[ethyl-[(3-fluorophenyl)methyl]amino]-3-nitrobenzamide?
The canonical SMILES for 4-[ethyl-[(3-fluorophenyl)methyl]amino]-3-nitrobenzamide is CCN(Cc1cccc(F)c1)c1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[ethyl-[(3-fluorophenyl)methyl]amino]-3-nitrobenzamide?
The InChIKey is IHNPLSDPVDPODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c1-2-19(10-11-4-3-5-13(17)8-11)14-7-6-12(16(18)21)9-15(14)20(22)23/h3-9H,2,10H2,1H3,(H2,18,21).
What are the key properties of 4-[ethyl-[(3-fluorophenyl)methyl]amino]-3-nitrobenzamide?
4-[ethyl-[(3-fluorophenyl)methyl]amino]-3-nitrobenzamide has a molecular weight of 317.32 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[(3-fluorophenyl)methyl]amino]-3-nitrobenzamide is sourced from PubChem (CID 24632860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).