1-(5-bromo-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

C18H19BrN4O3 — CID 133453814

IUPAC1-(5-bromo-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1cccnc1)C1CCN(c2cc(Br)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H19BrN4O3/c19-15-3-4-16(23(25)26)17(10-15)22-8-5-14(6-9-22)18(24)21-12-13-2-1-7-20-11-13/h1-4,7,10-11,14H,5-6,8-9,12H2,(H,21,24)
InChIKeySZWSQQOTKMFVLE-UHFFFAOYSA-N
MW419.28 g/mol
LogP3.29
Rot. Bonds5

About 1-(5-bromo-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

1-(5-bromo-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide (PubChem CID 133453814) has the molecular formula C18H19BrN4O3 and a molecular weight of 419.28 g/mol. Its IUPAC name is 1-(5-bromo-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-bromo-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
PubChem CID133453814
Molecular FormulaC18H19BrN4O3
Molecular Weight419.28 g/mol
Exact Mass418.06
IUPAC Name1-(5-bromo-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1cccnc1)C1CCN(c2cc(Br)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H19BrN4O3/c19-15-3-4-16(23(25)26)17(10-15)22-8-5-14(6-9-22)18(24)21-12-13-2-1-7-20-11-13/h1-4,7,10-11,14H,5-6,8-9,12H2,(H,21,24)
InChIKeySZWSQQOTKMFVLE-UHFFFAOYSA-N
XLogP3.29
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 53.29
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

1-(4-methyl-5-nitro-2-pyridinyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 133329016
1-(5-nitro-2-piperidin-1-ylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 55853197
4-N-(pyridin-3-ylmethyl)piperidine-1,4-dicarboxamide
CID 71166492
1-(2-chloro-4-pyridinyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 133453933
4-N-benzyl-1-N-(pyridin-3-ylmethyl)piperidine-1,4-dicarboxamide
CID 86911861
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
1-(2-acetyl-5-cyanophenyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 133457556
1-(2-nitrophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide
CID 46668940
N-[(3-carbamoylphenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 32636358
N-(pyridin-3-ylmethyl)-1-(2,3,5,6-tetrafluoro-4-pyridinyl)piperidine-4-carboxamide
CID 133371811
1-benzyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3404052

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(5-bromo-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide (CID 133453814) is 1-(5-bromo-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-bromo-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(5-bromo-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide is O=C(NCc1cccnc1)C1CCN(c2cc(Br)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(5-bromo-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
The InChIKey is SZWSQQOTKMFVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O3/c19-15-3-4-16(23(25)26)17(10-15)22-8-5-14(6-9-22)18(24)21-12-13-2-1-7-20-11-13/h1-4,7,10-11,14H,5-6,8-9,12H2,(H,21,24).
What are the key properties of 1-(5-bromo-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
1-(5-bromo-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide has a molecular weight of 419.28 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 133453814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).