4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-3-nitrobenzamide

C17H18FN3O3 — CID 24508455

IUPAC4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-3-nitrobenzamide
SMILESCC(C)C(Nc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O3/c1-10(2)16(11-3-6-13(18)7-4-11)20-14-8-5-12(17(19)22)9-15(14)21(23)24/h3-10,16,20H,1-2H3,(H2,19,22)
InChIKeyDYMJCCBFFPGPHT-UHFFFAOYSA-N
MW331.35 g/mol
LogP3.64
Rot. Bonds6

About 4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-3-nitrobenzamide

4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-3-nitrobenzamide (PubChem CID 24508455) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-3-nitrobenzamide
PubChem CID24508455
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-3-nitrobenzamide
SMILESCC(C)C(Nc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O3/c1-10(2)16(11-3-6-13(18)7-4-11)20-14-8-5-12(17(19)22)9-15(14)21(23)24/h3-10,16,20H,1-2H3,(H2,19,22)
InChIKeyDYMJCCBFFPGPHT-UHFFFAOYSA-N
XLogP3.64
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.64
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

3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide
CID 104854539
3-nitro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide
CID 106214055
2-(4-benzoyl-2-nitroanilino)-2-(4-fluorophenyl)acetamide
CID 133476248
4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
CID 102914040
4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide
CID 61246450
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzamide
CID 9311170
3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide
CID 82994831
N-[4-[1-(4-acetyl-2-nitroanilino)ethyl]phenyl]-4-fluorobenzamide
CID 60521360
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide
CID 106345938
3-nitro-4-(pent-1-yn-3-ylamino)benzamide
CID 106231324
4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3-nitrobenzamide
CID 103111493
4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide
CID 61362807

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-3-nitrobenzamide?
The IUPAC name of 4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-3-nitrobenzamide (CID 24508455) is 4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-3-nitrobenzamide?
The canonical SMILES for 4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-3-nitrobenzamide is CC(C)C(Nc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of 4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-3-nitrobenzamide?
The InChIKey is DYMJCCBFFPGPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-10(2)16(11-3-6-13(18)7-4-11)20-14-8-5-12(17(19)22)9-15(14)21(23)24/h3-10,16,20H,1-2H3,(H2,19,22).
What are the key properties of 4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-3-nitrobenzamide?
4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-3-nitrobenzamide has a molecular weight of 331.35 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-3-nitrobenzamide is sourced from PubChem (CID 24508455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).