N-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide

C21H23BrClN3O4 — CID 55778451

IUPACN-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide
SMILESCC(Cc1ccc(Br)cc1)NC(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C
InChIInChI=1S/C21H23BrClN3O4/c1-12(2)19(21(28)24-13(3)10-14-4-6-15(22)7-5-14)25-20(27)17-9-8-16(26(29)30)11-18(17)23/h4-9,11-13,19H,10H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyQDJXDBCIJSLOAN-UHFFFAOYSA-N
MW496.79 g/mol
LogP4.51
Rot. Bonds8

About N-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide

N-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide (PubChem CID 55778451) has the molecular formula C21H23BrClN3O4 and a molecular weight of 496.79 g/mol. Its IUPAC name is N-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide
PubChem CID55778451
Molecular FormulaC21H23BrClN3O4
Molecular Weight496.79 g/mol
Exact Mass495.06
IUPAC NameN-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide
SMILESCC(Cc1ccc(Br)cc1)NC(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C
InChIInChI=1S/C21H23BrClN3O4/c1-12(2)19(21(28)24-13(3)10-14-4-6-15(22)7-5-14)25-20(27)17-9-8-16(26(29)30)11-18(17)23/h4-9,11-13,19H,10H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyQDJXDBCIJSLOAN-UHFFFAOYSA-N
XLogP4.51
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.79
LogP ≤ 54.51
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

(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
N-[(1R)-1-(4-bromophenyl)ethyl]-2-chloro-4-nitrobenzamide
CID 8752391
2-chloro-N-[1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112790959
N-[1-(3-aminopropylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119407661
N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119498130
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride
CID 119507952
3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid
CID 119249634
2-chloro-N-[(2S)-1-[1-(3-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55943592
2-chloro-N-[3-methyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112765745
2-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51937947
2-chloro-N-[3-methyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112762265
2-chloro-N-(1-methylsulfinylpropan-2-yl)-4-nitrobenzamide
CID 113415401

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide?
The IUPAC name of N-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide (CID 55778451) is N-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide.
What is the SMILES notation for N-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide?
The canonical SMILES for N-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide is CC(Cc1ccc(Br)cc1)NC(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C.
What is the InChIKey of N-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide?
The InChIKey is QDJXDBCIJSLOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O4/c1-12(2)19(21(28)24-13(3)10-14-4-6-15(22)7-5-14)25-20(27)17-9-8-16(26(29)30)11-18(17)23/h4-9,11-13,19H,10H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of N-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide?
N-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide has a molecular weight of 496.79 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide is sourced from PubChem (CID 55778451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).