5-bromo-N-methyl-3-nitro-2-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide

C16H19BrN4O4 — CID 178073766

IUPAC5-bromo-N-methyl-3-nitro-2-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide
SMILESC=CC(=O)N1CCC(Nc2c(C(=O)NC)cc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H19BrN4O4/c1-3-14(22)20-6-4-11(5-7-20)19-15-12(16(23)18-2)8-10(17)9-13(15)21(24)25/h3,8-9,11,19H,1,4-7H2,2H3,(H,18,23)
InChIKeyBXHUXGANDFAQOR-UHFFFAOYSA-N
MW411.26 g/mol
LogP2.31
Rot. Bonds5

About 5-bromo-N-methyl-3-nitro-2-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide

5-bromo-N-methyl-3-nitro-2-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide (PubChem CID 178073766) has the molecular formula C16H19BrN4O4 and a molecular weight of 411.26 g/mol. Its IUPAC name is 5-bromo-N-methyl-3-nitro-2-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide.

Molecular Properties

Compound Name5-bromo-N-methyl-3-nitro-2-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide
PubChem CID178073766
Molecular FormulaC16H19BrN4O4
Molecular Weight411.26 g/mol
Exact Mass410.06
IUPAC Name5-bromo-N-methyl-3-nitro-2-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide
SMILESC=CC(=O)N1CCC(Nc2c(C(=O)NC)cc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H19BrN4O4/c1-3-14(22)20-6-4-11(5-7-20)19-15-12(16(23)18-2)8-10(17)9-13(15)21(24)25/h3,8-9,11,19H,1,4-7H2,2H3,(H,18,23)
InChIKeyBXHUXGANDFAQOR-UHFFFAOYSA-N
XLogP2.31
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[[1-(2-chloroacetyl)pyrrolidin-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 178073776
2-[[(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]amino]-5-bromo-N-methyl-3-nitrobenzamide
CID 164820598
N-(3-bromo-4-nitrophenyl)-1-prop-2-enoylpiperidine-4-carboxamide
CID 166418599
5-bromo-2-[[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]amino]-N-methyl-3-nitrobenzamide
CID 178073780
1-[4-(2,4-difluoro-6-nitroanilino)piperidin-1-yl]ethanone
CID 81304503
[5-bromo-2-[[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-piperidin-1-ylmethanone
CID 176621350
4-[(5-bromo-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylic acid
CID 68730858
5-bromo-2-[5-(2-chloroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-N-methyl-3-nitrobenzamide
CID 178073782
[5-bromo-2-[[1-(7-methylisoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-piperazin-1-ylmethanone
CID 175632259
[(3R)-3-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]piperidin-1-yl]-(5-chloro-3-pyridinyl)methanone
CID 176621423
1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone
CID 135145607
1-[4-(4-bromo-2,6-dichloroanilino)piperidin-1-yl]ethanone
CID 43773718

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-3-nitro-2-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide?
The IUPAC name of 5-bromo-N-methyl-3-nitro-2-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide (CID 178073766) is 5-bromo-N-methyl-3-nitro-2-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide.
What is the SMILES notation for 5-bromo-N-methyl-3-nitro-2-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide?
The canonical SMILES for 5-bromo-N-methyl-3-nitro-2-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide is C=CC(=O)N1CCC(Nc2c(C(=O)NC)cc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 5-bromo-N-methyl-3-nitro-2-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide?
The InChIKey is BXHUXGANDFAQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O4/c1-3-14(22)20-6-4-11(5-7-20)19-15-12(16(23)18-2)8-10(17)9-13(15)21(24)25/h3,8-9,11,19H,1,4-7H2,2H3,(H,18,23).
What are the key properties of 5-bromo-N-methyl-3-nitro-2-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide?
5-bromo-N-methyl-3-nitro-2-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide has a molecular weight of 411.26 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-3-nitro-2-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide is sourced from PubChem (CID 178073766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).