2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide

C21H18FN3O3 — CID 7551323

IUPAC2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide
SMILESO=C(NCc1ccc(F)cc1)c1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIInChI=1S/C21H18FN3O3/c22-17-8-6-16(7-9-17)14-24-21(26)19-12-18(25(27)28)10-11-20(19)23-13-15-4-2-1-3-5-15/h1-12,23H,13-14H2,(H,24,26)
InChIKeyZZCPTTSGAKAYIC-UHFFFAOYSA-N
MW379.39 g/mol
LogP4.28
Rot. Bonds7

About 2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide

2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide (PubChem CID 7551323) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is 2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide
PubChem CID7551323
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide
SMILESO=C(NCc1ccc(F)cc1)c1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIInChI=1S/C21H18FN3O3/c22-17-8-6-16(7-9-17)14-24-21(26)19-12-18(25(27)28)10-11-20(19)23-13-15-4-2-1-3-5-15/h1-12,23H,13-14H2,(H,24,26)
InChIKeyZZCPTTSGAKAYIC-UHFFFAOYSA-N
XLogP4.28
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 54.28
H-Bond Donors ≤ 52
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

2-(benzylamino)-N-[(4-chlorophenyl)methyl]-5-nitrobenzamide
CID 3296543
2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid
CID 28970942
2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide
CID 8839306
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
N-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]benzamide
CID 3656947
cyanomethyl 2-(benzylamino)-5-nitrobenzoate
CID 27015357
2-[2-[(4-fluorobenzoyl)amino]ethylamino]-N-methyl-5-nitrobenzamide
CID 86839616
[2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7878810
[(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 7878830
N-benzyl-5-iodo-2-[(4-nitrobenzoyl)amino]benzamide
CID 66556358
2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide
CID 87020986

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide?
The IUPAC name of 2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide (CID 7551323) is 2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide?
The canonical SMILES for 2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide is O=C(NCc1ccc(F)cc1)c1cc([N+](=O)[O-])ccc1NCc1ccccc1.
What is the InChIKey of 2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide?
The InChIKey is ZZCPTTSGAKAYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c22-17-8-6-16(7-9-17)14-24-21(26)19-12-18(25(27)28)10-11-20(19)23-13-15-4-2-1-3-5-15/h1-12,23H,13-14H2,(H,24,26).
What are the key properties of 2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide?
2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide has a molecular weight of 379.39 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 7551323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).