N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide

C22H26BrN3O5 — CID 26993493

IUPACN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCOc1cc(Br)c(CCNC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1OC
InChIInChI=1S/C22H26BrN3O5/c1-30-20-13-16(17(23)14-21(20)31-2)7-10-24-22(27)15-8-11-25(12-9-15)18-5-3-4-6-19(18)26(28)29/h3-6,13-15H,7-12H2,1-2H3,(H,24,27)
InChIKeyYFKXGRKKTFQNEZ-UHFFFAOYSA-N
MW492.37 g/mol
LogP3.95
Rot. Bonds8

About N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide

N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (PubChem CID 26993493) has the molecular formula C22H26BrN3O5 and a molecular weight of 492.37 g/mol. Its IUPAC name is N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
PubChem CID26993493
Molecular FormulaC22H26BrN3O5
Molecular Weight492.37 g/mol
Exact Mass491.11
IUPAC NameN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCOc1cc(Br)c(CCNC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1OC
InChIInChI=1S/C22H26BrN3O5/c1-30-20-13-16(17(23)14-21(20)31-2)7-10-24-22(27)15-8-11-25(12-9-15)18-5-3-4-6-19(18)26(28)29/h3-6,13-15H,7-12H2,1-2H3,(H,24,27)
InChIKeyYFKXGRKKTFQNEZ-UHFFFAOYSA-N
XLogP3.95
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxyethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 27659238
1-(2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 26861360
N-[2-(4-ethoxyphenoxy)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9022621
1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide
CID 51326573
1-(2-nitrophenyl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 42119835
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55797624
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9263355
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 52703326
N-(2-anilino-2-oxoethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55836642
N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 25356834
N-(4-methylpiperazin-1-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9205519
methyl 4-methyl-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]benzoate
CID 9160892

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (CID 26993493) is N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is COc1cc(Br)c(CCNC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1OC.
What is the InChIKey of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is YFKXGRKKTFQNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O5/c1-30-20-13-16(17(23)14-21(20)31-2)7-10-24-22(27)15-8-11-25(12-9-15)18-5-3-4-6-19(18)26(28)29/h3-6,13-15H,7-12H2,1-2H3,(H,24,27).
What are the key properties of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 492.37 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 26993493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).