1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide

C24H21Br2N3O4 — CID 23741423

IUPAC1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide
SMILESCC(NC(=O)c1cc(C(=O)NC(C)c2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1ccc(Br)cc1
InChIInChI=1S/C24H21Br2N3O4/c1-14(16-3-7-20(25)8-4-16)27-23(30)18-11-19(13-22(12-18)29(32)33)24(31)28-15(2)17-5-9-21(26)10-6-17/h3-15H,1-2H3,(H,27,30)(H,28,31)
InChIKeyMAFNTTGKPRINDX-UHFFFAOYSA-N
MW575.26 g/mol
LogP6.10
Rot. Bonds7

About 1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide

1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide (PubChem CID 23741423) has the molecular formula C24H21Br2N3O4 and a molecular weight of 575.26 g/mol. Its IUPAC name is 1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide
PubChem CID23741423
Molecular FormulaC24H21Br2N3O4
Molecular Weight575.26 g/mol
Exact Mass572.99
IUPAC Name1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide
SMILESCC(NC(=O)c1cc(C(=O)NC(C)c2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1ccc(Br)cc1
InChIInChI=1S/C24H21Br2N3O4/c1-14(16-3-7-20(25)8-4-16)27-23(30)18-11-19(13-22(12-18)29(32)33)24(31)28-15(2)17-5-9-21(26)10-6-17/h3-15H,1-2H3,(H,27,30)(H,28,31)
InChIKeyMAFNTTGKPRINDX-UHFFFAOYSA-N
XLogP6.10
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.26
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate
CID 112761901
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide
CID 7034969
N-[1-(4-bromophenyl)ethyl]-3-hydroxy-4-nitrobenzamide
CID 24544683
N-[(1R)-1-(4-bromophenyl)ethyl]-2-chloro-4-nitrobenzamide
CID 8752391
N-[1-(4-bromophenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 24544627
N-[(1S)-1-(4-dodecylphenyl)ethyl]-3,5-dinitrobenzamide
CID 101052220
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide
CID 78773557
N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide
CID 1324309
N-[(4-bromophenyl)-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 3290841
N-[1-[1-(4-bromophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 112761873
5-bromo-N-[1-(4-bromophenyl)ethyl]thiophene-3-carboxamide
CID 47159789

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide (CID 23741423) is 1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide is CC(NC(=O)c1cc(C(=O)NC(C)c2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1ccc(Br)cc1.
What is the InChIKey of 1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide?
The InChIKey is MAFNTTGKPRINDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Br2N3O4/c1-14(16-3-7-20(25)8-4-16)27-23(30)18-11-19(13-22(12-18)29(32)33)24(31)28-15(2)17-5-9-21(26)10-6-17/h3-15H,1-2H3,(H,27,30)(H,28,31).
What are the key properties of 1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide?
1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide has a molecular weight of 575.26 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide is sourced from PubChem (CID 23741423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).