N-(3,5-dimethoxyphenyl)-1-(2-fluoro-4-nitrophenyl)piperidin-4-amine

C19H22FN3O4 — CID 133337514

IUPACN-(3,5-dimethoxyphenyl)-1-(2-fluoro-4-nitrophenyl)piperidin-4-amine
SMILESCOc1cc(NC2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)cc(OC)c1
InChIInChI=1S/C19H22FN3O4/c1-26-16-9-14(10-17(12-16)27-2)21-13-5-7-22(8-6-13)19-4-3-15(23(24)25)11-18(19)20/h3-4,9-13,21H,5-8H2,1-2H3
InChIKeyJVFVTQNBJXKVCZ-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.83
Rot. Bonds6

About N-(3,5-dimethoxyphenyl)-1-(2-fluoro-4-nitrophenyl)piperidin-4-amine

N-(3,5-dimethoxyphenyl)-1-(2-fluoro-4-nitrophenyl)piperidin-4-amine (PubChem CID 133337514) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-1-(2-fluoro-4-nitrophenyl)piperidin-4-amine.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-1-(2-fluoro-4-nitrophenyl)piperidin-4-amine
PubChem CID133337514
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC NameN-(3,5-dimethoxyphenyl)-1-(2-fluoro-4-nitrophenyl)piperidin-4-amine
SMILESCOc1cc(NC2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)cc(OC)c1
InChIInChI=1S/C19H22FN3O4/c1-26-16-9-14(10-17(12-16)27-2)21-13-5-7-22(8-6-13)19-4-3-15(23(24)25)11-18(19)20/h3-4,9-13,21H,5-8H2,1-2H3
InChIKeyJVFVTQNBJXKVCZ-UHFFFAOYSA-N
XLogP3.83
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethoxyphenyl)-1-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133337409
3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine
CID 176705419
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 133273552
1-(2,4-difluorophenyl)-N-(3-methoxy-4-nitrophenyl)pyrrolidin-3-amine
CID 133320558
N-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide
CID 47053983
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine
CID 170748946
tert-butyl N-[(3R)-1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 161217893
ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 170749636
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781
3-[4-(3,5-dimethoxyanilino)piperidin-1-yl]thiophene-2-carbonitrile
CID 167963148

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-1-(2-fluoro-4-nitrophenyl)piperidin-4-amine?
The IUPAC name of N-(3,5-dimethoxyphenyl)-1-(2-fluoro-4-nitrophenyl)piperidin-4-amine (CID 133337514) is N-(3,5-dimethoxyphenyl)-1-(2-fluoro-4-nitrophenyl)piperidin-4-amine.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-1-(2-fluoro-4-nitrophenyl)piperidin-4-amine?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-1-(2-fluoro-4-nitrophenyl)piperidin-4-amine is COc1cc(NC2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-1-(2-fluoro-4-nitrophenyl)piperidin-4-amine?
The InChIKey is JVFVTQNBJXKVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-26-16-9-14(10-17(12-16)27-2)21-13-5-7-22(8-6-13)19-4-3-15(23(24)25)11-18(19)20/h3-4,9-13,21H,5-8H2,1-2H3.
What are the key properties of N-(3,5-dimethoxyphenyl)-1-(2-fluoro-4-nitrophenyl)piperidin-4-amine?
N-(3,5-dimethoxyphenyl)-1-(2-fluoro-4-nitrophenyl)piperidin-4-amine has a molecular weight of 375.40 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-1-(2-fluoro-4-nitrophenyl)piperidin-4-amine is sourced from PubChem (CID 133337514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).