N-(5-bromo-2-pyridinyl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide

C20H22BrN5O4 — CID 55816601

IUPACN-(5-bromo-2-pyridinyl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)CN2CCC(C(=O)Nc3ccc(Br)cn3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22BrN5O4/c1-13-2-4-16(10-17(13)26(29)30)23-19(27)12-25-8-6-14(7-9-25)20(28)24-18-5-3-15(21)11-22-18/h2-5,10-11,14H,6-9,12H2,1H3,(H,23,27)(H,22,24,28)
InChIKeyAZBLIKVHZDDHSU-UHFFFAOYSA-N
MW476.33 g/mol
LogP3.35
Rot. Bonds6

About N-(5-bromo-2-pyridinyl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide

N-(5-bromo-2-pyridinyl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide (PubChem CID 55816601) has the molecular formula C20H22BrN5O4 and a molecular weight of 476.33 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
PubChem CID55816601
Molecular FormulaC20H22BrN5O4
Molecular Weight476.33 g/mol
Exact Mass475.09
IUPAC NameN-(5-bromo-2-pyridinyl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)CN2CCC(C(=O)Nc3ccc(Br)cn3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22BrN5O4/c1-13-2-4-16(10-17(13)26(29)30)23-19(27)12-25-8-6-14(7-9-25)20(28)24-18-5-3-15(21)11-22-18/h2-5,10-11,14H,6-9,12H2,1H3,(H,23,27)(H,22,24,28)
InChIKeyAZBLIKVHZDDHSU-UHFFFAOYSA-N
XLogP3.35
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 53.35
H-Bond Donors ≤ 52
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-(5-bromo-2-pyridinyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 55816440
N-(3-methylbutan-2-yl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 47091080
N-(5-bromo-2-pyridinyl)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 60548261
N-(5-bromo-2-pyridinyl)-1-[3-(4-nitroanilino)-3-oxopropyl]piperidine-4-carboxamide
CID 55922044
N-(5-bromo-2-pyridinyl)-1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 55816727
N-(5-bromo-2-pyridinyl)-1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 60548150
1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55816386
1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide
CID 18200116
N-(4-methyl-3-nitrophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 34727808
N-(4-methyl-3-nitrophenyl)-2-(2-methylpiperidin-1-yl)acetamide
CID 46801133
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 29164014
N-(3-chloro-4-methylphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 16909395

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide (CID 55816601) is N-(5-bromo-2-pyridinyl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide is Cc1ccc(NC(=O)CN2CCC(C(=O)Nc3ccc(Br)cn3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-bromo-2-pyridinyl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide?
The InChIKey is AZBLIKVHZDDHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O4/c1-13-2-4-16(10-17(13)26(29)30)23-19(27)12-25-8-6-14(7-9-25)20(28)24-18-5-3-15(21)11-22-18/h2-5,10-11,14H,6-9,12H2,1H3,(H,23,27)(H,22,24,28).
What are the key properties of N-(5-bromo-2-pyridinyl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide?
N-(5-bromo-2-pyridinyl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide has a molecular weight of 476.33 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide is sourced from PubChem (CID 55816601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).