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

C20H22BrN5O4 — CID 55922044

IUPACN-(5-bromo-2-pyridinyl)-1-[3-(4-nitroanilino)-3-oxopropyl]piperidine-4-carboxamide
SMILESO=C(CCN1CCC(C(=O)Nc2ccc(Br)cn2)CC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22BrN5O4/c21-15-1-6-18(22-13-15)24-20(28)14-7-10-25(11-8-14)12-9-19(27)23-16-2-4-17(5-3-16)26(29)30/h1-6,13-14H,7-12H2,(H,23,27)(H,22,24,28)
InChIKeyMPSQLQIGAGAAPJ-UHFFFAOYSA-N
MW476.33 g/mol
LogP3.43
Rot. Bonds7

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

N-(5-bromo-2-pyridinyl)-1-[3-(4-nitroanilino)-3-oxopropyl]piperidine-4-carboxamide (PubChem CID 55922044) has the molecular formula C20H22BrN5O4 and a molecular weight of 476.33 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-1-[3-(4-nitroanilino)-3-oxopropyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-1-[3-(4-nitroanilino)-3-oxopropyl]piperidine-4-carboxamide
PubChem CID55922044
Molecular FormulaC20H22BrN5O4
Molecular Weight476.33 g/mol
Exact Mass475.09
IUPAC NameN-(5-bromo-2-pyridinyl)-1-[3-(4-nitroanilino)-3-oxopropyl]piperidine-4-carboxamide
SMILESO=C(CCN1CCC(C(=O)Nc2ccc(Br)cn2)CC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22BrN5O4/c21-15-1-6-18(22-13-15)24-20(28)14-7-10-25(11-8-14)12-9-19(27)23-16-2-4-17(5-3-16)26(29)30/h1-6,13-14H,7-12H2,(H,23,27)(H,22,24,28)
InChIKeyMPSQLQIGAGAAPJ-UHFFFAOYSA-N
XLogP3.43
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 53.43
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-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 55816601
N-(5-bromo-2-pyridinyl)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 60548261
N-(5-chloro-2-pyridinyl)-1-[3-oxo-3-(4-sulfamoylanilino)propyl]piperidine-4-carboxamide
CID 55855975
N-(5-bromo-2-pyridinyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 55816440
N-(5-methyl-2-pyridinyl)-1-[3-(2-nitroanilino)-3-oxopropyl]piperidine-4-carboxamide
CID 55922961
1-[3-(3-nitroanilino)-3-oxopropyl]-N-phenylpiperidine-4-carboxamide
CID 46685685
N-(5-chloro-2-pyridinyl)-1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-4-carboxamide
CID 56525544
1-(2-amino-2-methylpropyl)-N-(5-bromo-2-pyridinyl)piperidine-4-carboxamide
CID 120847825
3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4-nitrophenyl)propanamide
CID 55521727
N-(5-chloro-2-pyridinyl)-1-[3-(2,3-dihydro-1H-inden-5-ylamino)-3-oxopropyl]piperidine-4-carboxamide
CID 56525559
ethyl 1-[3-(4-bromoanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 1149589
N-(5-bromo-2-pyridinyl)-1-pentanoylpiperidine-4-carboxamide
CID 55931903

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-1-[3-(4-nitroanilino)-3-oxopropyl]piperidine-4-carboxamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-1-[3-(4-nitroanilino)-3-oxopropyl]piperidine-4-carboxamide (CID 55922044) is N-(5-bromo-2-pyridinyl)-1-[3-(4-nitroanilino)-3-oxopropyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-1-[3-(4-nitroanilino)-3-oxopropyl]piperidine-4-carboxamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-1-[3-(4-nitroanilino)-3-oxopropyl]piperidine-4-carboxamide is O=C(CCN1CCC(C(=O)Nc2ccc(Br)cn2)CC1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-1-[3-(4-nitroanilino)-3-oxopropyl]piperidine-4-carboxamide?
The InChIKey is MPSQLQIGAGAAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O4/c21-15-1-6-18(22-13-15)24-20(28)14-7-10-25(11-8-14)12-9-19(27)23-16-2-4-17(5-3-16)26(29)30/h1-6,13-14H,7-12H2,(H,23,27)(H,22,24,28).
What are the key properties of N-(5-bromo-2-pyridinyl)-1-[3-(4-nitroanilino)-3-oxopropyl]piperidine-4-carboxamide?
N-(5-bromo-2-pyridinyl)-1-[3-(4-nitroanilino)-3-oxopropyl]piperidine-4-carboxamide has a molecular weight of 476.33 g/mol, XLogP of 3.43, 7 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-[3-(4-nitroanilino)-3-oxopropyl]piperidine-4-carboxamide is sourced from PubChem (CID 55922044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).