N-(2-bromo-4-nitrophenyl)-2-[2-(diethylamino)ethylamino]-2-phenylacetamide

C20H25BrN4O3 — CID 5233772

IUPACN-(2-bromo-4-nitrophenyl)-2-[2-(diethylamino)ethylamino]-2-phenylacetamide
SMILESCCN(CC)CCNC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1
InChIInChI=1S/C20H25BrN4O3/c1-3-24(4-2)13-12-22-19(15-8-6-5-7-9-15)20(26)23-18-11-10-16(25(27)28)14-17(18)21/h5-11,14,19,22H,3-4,12-13H2,1-2H3,(H,23,26)
InChIKeyBZKDRXCDYUNFMC-UHFFFAOYSA-N
MW449.35 g/mol
LogP3.97
Rot. Bonds10

About N-(2-bromo-4-nitrophenyl)-2-[2-(diethylamino)ethylamino]-2-phenylacetamide

N-(2-bromo-4-nitrophenyl)-2-[2-(diethylamino)ethylamino]-2-phenylacetamide (PubChem CID 5233772) has the molecular formula C20H25BrN4O3 and a molecular weight of 449.35 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-2-[2-(diethylamino)ethylamino]-2-phenylacetamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-2-[2-(diethylamino)ethylamino]-2-phenylacetamide
PubChem CID5233772
Molecular FormulaC20H25BrN4O3
Molecular Weight449.35 g/mol
Exact Mass448.11
IUPAC NameN-(2-bromo-4-nitrophenyl)-2-[2-(diethylamino)ethylamino]-2-phenylacetamide
SMILESCCN(CC)CCNC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1
InChIInChI=1S/C20H25BrN4O3/c1-3-24(4-2)13-12-22-19(15-8-6-5-7-9-15)20(26)23-18-11-10-16(25(27)28)14-17(18)21/h5-11,14,19,22H,3-4,12-13H2,1-2H3,(H,23,26)
InChIKeyBZKDRXCDYUNFMC-UHFFFAOYSA-N
XLogP3.97
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2R)-N-(2-bromo-4-nitrophenyl)-2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-phenylacetamide
CID 25361593
(2R)-N-(2-bromo-4-nitrophenyl)-2-(furan-2-ylmethylamino)-2-phenylacetamide
CID 25351239
3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 107810910
N-(2-bromophenyl)-2-(3-nitrophenyl)propanamide
CID 106592005
N-(2-bromo-4-nitrophenyl)-2-phenylsulfanylacetamide
CID 4173915
(2S)-2-[(2-bromo-4-nitrophenyl)carbamoylamino]propanoic acid
CID 114003684
N-(2-methyl-4-nitrophenyl)-2-phenylbutanamide
CID 2891424
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
[(1S)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 98410096
N-(2-bromo-4-nitrophenyl)-2-[butyl(methyl)amino]acetamide
CID 31477713
[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 4616603
[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3,5-dibromo-2-hydroxybenzoate
CID 23741453

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-2-[2-(diethylamino)ethylamino]-2-phenylacetamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-2-[2-(diethylamino)ethylamino]-2-phenylacetamide (CID 5233772) is N-(2-bromo-4-nitrophenyl)-2-[2-(diethylamino)ethylamino]-2-phenylacetamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-2-[2-(diethylamino)ethylamino]-2-phenylacetamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-2-[2-(diethylamino)ethylamino]-2-phenylacetamide is CCN(CC)CCNC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-2-[2-(diethylamino)ethylamino]-2-phenylacetamide?
The InChIKey is BZKDRXCDYUNFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O3/c1-3-24(4-2)13-12-22-19(15-8-6-5-7-9-15)20(26)23-18-11-10-16(25(27)28)14-17(18)21/h5-11,14,19,22H,3-4,12-13H2,1-2H3,(H,23,26).
What are the key properties of N-(2-bromo-4-nitrophenyl)-2-[2-(diethylamino)ethylamino]-2-phenylacetamide?
N-(2-bromo-4-nitrophenyl)-2-[2-(diethylamino)ethylamino]-2-phenylacetamide has a molecular weight of 449.35 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-2-[2-(diethylamino)ethylamino]-2-phenylacetamide is sourced from PubChem (CID 5233772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).