2-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitroanilino)propanamide

C17H18FN3O3 — CID 133389578

IUPAC2-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitroanilino)propanamide
SMILESCc1ccc(NCC(Cc2ccc(F)cc2)C(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18FN3O3/c1-11-2-7-15(16(8-11)21(23)24)20-10-13(17(19)22)9-12-3-5-14(18)6-4-12/h2-8,13,20H,9-10H2,1H3,(H2,19,22)
InChIKeyYNSTWJGDKJKTLT-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.80
Rot. Bonds7

About 2-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitroanilino)propanamide

2-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitroanilino)propanamide (PubChem CID 133389578) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitroanilino)propanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitroanilino)propanamide
PubChem CID133389578
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name2-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitroanilino)propanamide
SMILESCc1ccc(NCC(Cc2ccc(F)cc2)C(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18FN3O3/c1-11-2-7-15(16(8-11)21(23)24)20-10-13(17(19)22)9-12-3-5-14(18)6-4-12/h2-8,13,20H,9-10H2,1H3,(H2,19,22)
InChIKeyYNSTWJGDKJKTLT-UHFFFAOYSA-N
XLogP2.80
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.80
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

N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline
CID 63541846
2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 65036562
(2R)-2-[(4-fluorophenyl)methyl]-3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanamide
CID 95333169
3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol
CID 103720934
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzamide
CID 9311170
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
2-[[(3-chloro-4-pyridinyl)amino]methyl]-3-(4-fluorophenyl)propanamide
CID 75442225
N-[[4-(2-aminoethyl)phenyl]methyl]-4-methyl-2-nitroaniline
CID 62502846
ethyl 2-[(4-carbamoyl-2-nitroanilino)methyl]-4-methylpentanoate
CID 10593029
4-[(4-fluorophenyl)methylamino]-3-nitrophenol
CID 43750808
1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine
CID 53249324
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitroanilino)propanamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitroanilino)propanamide (CID 133389578) is 2-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitroanilino)propanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitroanilino)propanamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitroanilino)propanamide is Cc1ccc(NCC(Cc2ccc(F)cc2)C(N)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitroanilino)propanamide?
The InChIKey is YNSTWJGDKJKTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-11-2-7-15(16(8-11)21(23)24)20-10-13(17(19)22)9-12-3-5-14(18)6-4-12/h2-8,13,20H,9-10H2,1H3,(H2,19,22).
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitroanilino)propanamide?
2-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitroanilino)propanamide has a molecular weight of 331.35 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitroanilino)propanamide is sourced from PubChem (CID 133389578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).