1-[4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]piperidin-2-one

C19H20FN3O4 — CID 133360064

IUPAC1-[4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]piperidin-2-one
SMILESCOc1cc(NCc2ccc(N3CCCCC3=O)cc2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C19H20FN3O4/c1-27-18-11-16(17(23(25)26)10-15(18)20)21-12-13-5-7-14(8-6-13)22-9-3-2-4-19(22)24/h5-8,10-11,21H,2-4,9,12H2,1H3
InChIKeyQQQQBAWOVRVKDA-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.87
Rot. Bonds6

About 1-[4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]piperidin-2-one

1-[4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]piperidin-2-one (PubChem CID 133360064) has the molecular formula C19H20FN3O4 and a molecular weight of 373.38 g/mol. Its IUPAC name is 1-[4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]piperidin-2-one.

Molecular Properties

Compound Name1-[4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]piperidin-2-one
PubChem CID133360064
Molecular FormulaC19H20FN3O4
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name1-[4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]piperidin-2-one
SMILESCOc1cc(NCc2ccc(N3CCCCC3=O)cc2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C19H20FN3O4/c1-27-18-11-16(17(23(25)26)10-15(18)20)21-12-13-5-7-14(8-6-13)22-9-3-2-4-19(22)24/h5-8,10-11,21H,2-4,9,12H2,1H3
InChIKeyQQQQBAWOVRVKDA-UHFFFAOYSA-N
XLogP3.87
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline
CID 133374218
4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
1-[4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]pyrrolidin-2-one
CID 133345460
1-[[3-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one
CID 133373883
3-nitro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile
CID 26437129
4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline
CID 133360961
1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 142754617
N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133411347
1-(3-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 166609008
4-fluoro-5-methoxy-2-nitro-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]aniline
CID 133374159
4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 133374248
1-[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one
CID 133436361

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]piperidin-2-one?
The IUPAC name of 1-[4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]piperidin-2-one (CID 133360064) is 1-[4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]piperidin-2-one.
What is the SMILES notation for 1-[4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]piperidin-2-one?
The canonical SMILES for 1-[4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]piperidin-2-one is COc1cc(NCc2ccc(N3CCCCC3=O)cc2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 1-[4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]piperidin-2-one?
The InChIKey is QQQQBAWOVRVKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O4/c1-27-18-11-16(17(23(25)26)10-15(18)20)21-12-13-5-7-14(8-6-13)22-9-3-2-4-19(22)24/h5-8,10-11,21H,2-4,9,12H2,1H3.
What are the key properties of 1-[4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]piperidin-2-one?
1-[4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]piperidin-2-one has a molecular weight of 373.38 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]piperidin-2-one is sourced from PubChem (CID 133360064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).