2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(2-methyl-5-nitrophenyl)acetamide

C18H20BrN3O3 — CID 9263870

IUPAC2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCC[C@H](NCC(=O)Nc1cc([N+](=O)[O-])ccc1C)c1ccc(Br)cc1
InChIInChI=1S/C18H20BrN3O3/c1-3-16(13-5-7-14(19)8-6-13)20-11-18(23)21-17-10-15(22(24)25)9-4-12(17)2/h4-10,16,20H,3,11H2,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeyPUCKXQBSTBBQIG-INIZCTEOSA-N
MW406.28 g/mol
LogP4.35
Rot. Bonds7

About 2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(2-methyl-5-nitrophenyl)acetamide

2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 9263870) has the molecular formula C18H20BrN3O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is 2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID9263870
Molecular FormulaC18H20BrN3O3
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC Name2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCC[C@H](NCC(=O)Nc1cc([N+](=O)[O-])ccc1C)c1ccc(Br)cc1
InChIInChI=1S/C18H20BrN3O3/c1-3-16(13-5-7-14(19)8-6-13)20-11-18(23)21-17-10-15(22(24)25)9-4-12(17)2/h4-10,16,20H,3,11H2,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeyPUCKXQBSTBBQIG-INIZCTEOSA-N
XLogP4.35
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.35
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

2-[[(1R)-1-(4-bromophenyl)propyl]amino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 9263873
2-[[(1R)-1-(4-bromophenyl)propyl]amino]-N-(2,5-difluorophenyl)acetamide
CID 9263902
3-[(4-bromophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)propanamide
CID 17192374
2-[[(1R)-1-(4-bromophenyl)propyl]amino]-N-(2-chlorophenyl)acetamide
CID 9263511
2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(4-chloro-2-fluorophenyl)acetamide
CID 9263707
2-[[(1R)-1-(4-bromophenyl)propyl]amino]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 9263718
2-(4-butan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 4959294
2-(4-bromo-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
CID 21372849
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 9331511
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
2-[[(1R)-1-(4-bromophenyl)propyl]amino]-N-(3-methylphenyl)acetamide
CID 9263477
2-cyano-N-(2-methyl-5-nitrophenyl)butanamide
CID 114009708

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(2-methyl-5-nitrophenyl)acetamide (CID 9263870) is 2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(2-methyl-5-nitrophenyl)acetamide is CC[C@H](NCC(=O)Nc1cc([N+](=O)[O-])ccc1C)c1ccc(Br)cc1.
What is the InChIKey of 2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is PUCKXQBSTBBQIG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20BrN3O3/c1-3-16(13-5-7-14(19)8-6-13)20-11-18(23)21-17-10-15(22(24)25)9-4-12(17)2/h4-10,16,20H,3,11H2,1-2H3,(H,21,23)/t16-/m0/s1.
What are the key properties of 2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(2-methyl-5-nitrophenyl)acetamide?
2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 406.28 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 9263870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).