(2R)-2-(4-bromophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide

C17H18BrN3O4 — CID 9308800

IUPAC(2R)-2-(4-bromophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
SMILESC[C@@H](Oc1ccc(Br)cc1)C(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18BrN3O4/c1-12(25-16-8-2-13(18)3-9-16)17(22)20-11-10-19-14-4-6-15(7-5-14)21(23)24/h2-9,12,19H,10-11H2,1H3,(H,20,22)/t12-/m1/s1
InChIKeySEGLTCWGJLUDQB-GFCCVEGCSA-N
MW408.25 g/mol
LogP3.35
Rot. Bonds8

About (2R)-2-(4-bromophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide

(2R)-2-(4-bromophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide (PubChem CID 9308800) has the molecular formula C17H18BrN3O4 and a molecular weight of 408.25 g/mol. Its IUPAC name is (2R)-2-(4-bromophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-bromophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
PubChem CID9308800
Molecular FormulaC17H18BrN3O4
Molecular Weight408.25 g/mol
Exact Mass407.05
IUPAC Name(2R)-2-(4-bromophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
SMILESC[C@@H](Oc1ccc(Br)cc1)C(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18BrN3O4/c1-12(25-16-8-2-13(18)3-9-16)17(22)20-11-10-19-14-4-6-15(7-5-14)21(23)24/h2-9,12,19H,10-11H2,1H3,(H,20,22)/t12-/m1/s1
InChIKeySEGLTCWGJLUDQB-GFCCVEGCSA-N
XLogP3.35
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(2S)-2-(4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 9309027
2-(4-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 51222088
N-ethyl-2-(4-nitrophenoxy)propanamide
CID 4951333
2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
N'-[2-(4-bromophenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide
CID 4951401
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
2-amino-3-methoxy-N-[2-(4-nitroanilino)ethyl]propanamide
CID 120983952
(2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide
CID 2632168
(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 9308962
2-(4-bromophenoxy)-N-[3-(methylamino)propyl]propanamide
CID 119433897
(2S)-2-(4-bromophenoxy)-N-butylpropanamide
CID 28826027
4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308633

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide?
The IUPAC name of (2R)-2-(4-bromophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide (CID 9308800) is (2R)-2-(4-bromophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide.
What is the SMILES notation for (2R)-2-(4-bromophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide?
The canonical SMILES for (2R)-2-(4-bromophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide is C[C@@H](Oc1ccc(Br)cc1)C(=O)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-(4-bromophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide?
The InChIKey is SEGLTCWGJLUDQB-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18BrN3O4/c1-12(25-16-8-2-13(18)3-9-16)17(22)20-11-10-19-14-4-6-15(7-5-14)21(23)24/h2-9,12,19H,10-11H2,1H3,(H,20,22)/t12-/m1/s1.
What are the key properties of (2R)-2-(4-bromophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide?
(2R)-2-(4-bromophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide has a molecular weight of 408.25 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide is sourced from PubChem (CID 9308800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).