5-bromo-2-[[1-(2-chloroacetyl)pyrrolidin-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide

C16H20BrClN4O4 — CID 178073776

IUPAC5-bromo-2-[[1-(2-chloroacetyl)pyrrolidin-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cc(Br)cc([N+](=O)[O-])c1NC1CCN(C(=O)CCl)C1
InChIInChI=1S/C16H20BrClN4O4/c1-9(2)19-16(24)12-5-10(17)6-13(22(25)26)15(12)20-11-3-4-21(8-11)14(23)7-18/h5-6,9,11,20H,3-4,7-8H2,1-2H3,(H,19,24)
InChIKeyNXEDQKKQLFWARJ-UHFFFAOYSA-N
MW447.72 g/mol
LogP2.75
Rot. Bonds6

About 5-bromo-2-[[1-(2-chloroacetyl)pyrrolidin-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide

5-bromo-2-[[1-(2-chloroacetyl)pyrrolidin-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide (PubChem CID 178073776) has the molecular formula C16H20BrClN4O4 and a molecular weight of 447.72 g/mol. Its IUPAC name is 5-bromo-2-[[1-(2-chloroacetyl)pyrrolidin-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name5-bromo-2-[[1-(2-chloroacetyl)pyrrolidin-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide
PubChem CID178073776
Molecular FormulaC16H20BrClN4O4
Molecular Weight447.72 g/mol
Exact Mass446.04
IUPAC Name5-bromo-2-[[1-(2-chloroacetyl)pyrrolidin-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cc(Br)cc([N+](=O)[O-])c1NC1CCN(C(=O)CCl)C1
InChIInChI=1S/C16H20BrClN4O4/c1-9(2)19-16(24)12-5-10(17)6-13(22(25)26)15(12)20-11-3-4-21(8-11)14(23)7-18/h5-6,9,11,20H,3-4,7-8H2,1-2H3,(H,19,24)
InChIKeyNXEDQKKQLFWARJ-UHFFFAOYSA-N
XLogP2.75
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.72
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-N-methyl-3-nitro-2-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide
CID 178073766
5-bromo-2-[[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]amino]-N-methyl-3-nitrobenzamide
CID 178073780
2-methylpropyl 3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate
CID 71116561
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
[(3R)-3-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]piperidin-1-yl]-(5-chloro-3-pyridinyl)methanone
CID 176621423
[5-bromo-2-[[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-piperidin-1-ylmethanone
CID 176621350
[5-bromo-2-[[(3R)-1-(5-bromo-2-fluoropyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 175680639
[5-bromo-2-[[1-(7-methylisoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-piperazin-1-ylmethanone
CID 175632259
[(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 176621297
1-[(3S)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131333
1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131332
tert-butyl N-[(1S,2R)-2-[4-bromo-2-nitro-6-(pyrrolidine-1-carbonyl)anilino]cyclohexyl]carbamate
CID 176621299

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[1-(2-chloroacetyl)pyrrolidin-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 5-bromo-2-[[1-(2-chloroacetyl)pyrrolidin-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide (CID 178073776) is 5-bromo-2-[[1-(2-chloroacetyl)pyrrolidin-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 5-bromo-2-[[1-(2-chloroacetyl)pyrrolidin-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 5-bromo-2-[[1-(2-chloroacetyl)pyrrolidin-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cc(Br)cc([N+](=O)[O-])c1NC1CCN(C(=O)CCl)C1.
What is the InChIKey of 5-bromo-2-[[1-(2-chloroacetyl)pyrrolidin-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is NXEDQKKQLFWARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN4O4/c1-9(2)19-16(24)12-5-10(17)6-13(22(25)26)15(12)20-11-3-4-21(8-11)14(23)7-18/h5-6,9,11,20H,3-4,7-8H2,1-2H3,(H,19,24).
What are the key properties of 5-bromo-2-[[1-(2-chloroacetyl)pyrrolidin-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide?
5-bromo-2-[[1-(2-chloroacetyl)pyrrolidin-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 447.72 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[1-(2-chloroacetyl)pyrrolidin-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 178073776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).