N-(2-aminoethyl)-1-(5-fluoro-3-methyl-2-nitrobenzoyl)piperidine-3-carboxamide

C16H21FN4O4 — CID 119482021

IUPACN-(2-aminoethyl)-1-(5-fluoro-3-methyl-2-nitrobenzoyl)piperidine-3-carboxamide
SMILESCc1cc(F)cc(C(=O)N2CCCC(C(=O)NCCN)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H21FN4O4/c1-10-7-12(17)8-13(14(10)21(24)25)16(23)20-6-2-3-11(9-20)15(22)19-5-4-18/h7-8,11H,2-6,9,18H2,1H3,(H,19,22)
InChIKeyHJJKWUJEALHNLY-UHFFFAOYSA-N
MW352.37 g/mol
LogP0.97
Rot. Bonds5

About N-(2-aminoethyl)-1-(5-fluoro-3-methyl-2-nitrobenzoyl)piperidine-3-carboxamide

N-(2-aminoethyl)-1-(5-fluoro-3-methyl-2-nitrobenzoyl)piperidine-3-carboxamide (PubChem CID 119482021) has the molecular formula C16H21FN4O4 and a molecular weight of 352.37 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-(5-fluoro-3-methyl-2-nitrobenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(5-fluoro-3-methyl-2-nitrobenzoyl)piperidine-3-carboxamide
PubChem CID119482021
Molecular FormulaC16H21FN4O4
Molecular Weight352.37 g/mol
Exact Mass352.15
IUPAC NameN-(2-aminoethyl)-1-(5-fluoro-3-methyl-2-nitrobenzoyl)piperidine-3-carboxamide
SMILESCc1cc(F)cc(C(=O)N2CCCC(C(=O)NCCN)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H21FN4O4/c1-10-7-12(17)8-13(14(10)21(24)25)16(23)20-6-2-3-11(9-20)15(22)19-5-4-18/h7-8,11H,2-6,9,18H2,1H3,(H,19,22)
InChIKeyHJJKWUJEALHNLY-UHFFFAOYSA-N
XLogP0.97
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 50.97
H-Bond Donors ≤ 52
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

N-(2-aminoethyl)-1-(2-methyl-5-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119479704
N-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)piperidine-3-carboxamide
CID 119480572
N-(2-aminoethyl)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxamide
CID 119480898
N-(2-aminoethyl)-1-(2,4,6-trifluorobenzoyl)piperidine-3-carboxamide
CID 119480903
(5-fluoro-3-methyl-2-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541968
N-(2-aminoethyl)-1-(4-fluoro-3-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119481326
N-(2-aminoethyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidine-3-carboxamide;hydrochloride
CID 119481306
N-(2-aminoethyl)-1-(2-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119480361
N-(2-aminoethyl)-1-(3-chloro-4-methylbenzoyl)piperidine-3-carboxamide
CID 119480976
N-(2-aminoethyl)-1-[5-(ethylsulfamoyl)-2-methylbenzoyl]piperidine-3-carboxamide;hydrochloride
CID 119479664
N-(2-aminoethyl)-1-(2-chloro-5-methylsulfanylbenzoyl)piperidine-3-carboxamide
CID 119481286
N-(2-aminoethyl)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)piperidine-3-carboxamide
CID 119480469

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-(5-fluoro-3-methyl-2-nitrobenzoyl)piperidine-3-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-(5-fluoro-3-methyl-2-nitrobenzoyl)piperidine-3-carboxamide (CID 119482021) is N-(2-aminoethyl)-1-(5-fluoro-3-methyl-2-nitrobenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-(5-fluoro-3-methyl-2-nitrobenzoyl)piperidine-3-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-(5-fluoro-3-methyl-2-nitrobenzoyl)piperidine-3-carboxamide is Cc1cc(F)cc(C(=O)N2CCCC(C(=O)NCCN)C2)c1[N+](=O)[O-].
What is the InChIKey of N-(2-aminoethyl)-1-(5-fluoro-3-methyl-2-nitrobenzoyl)piperidine-3-carboxamide?
The InChIKey is HJJKWUJEALHNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O4/c1-10-7-12(17)8-13(14(10)21(24)25)16(23)20-6-2-3-11(9-20)15(22)19-5-4-18/h7-8,11H,2-6,9,18H2,1H3,(H,19,22).
What are the key properties of N-(2-aminoethyl)-1-(5-fluoro-3-methyl-2-nitrobenzoyl)piperidine-3-carboxamide?
N-(2-aminoethyl)-1-(5-fluoro-3-methyl-2-nitrobenzoyl)piperidine-3-carboxamide has a molecular weight of 352.37 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-(5-fluoro-3-methyl-2-nitrobenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 119482021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).