3-bromo-N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]benzamide

C21H25BrN2O3 — CID 108539653

IUPAC3-bromo-N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]benzamide
SMILESCC(Oc1ccccc1C(C)C)C(=O)NCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C21H25BrN2O3/c1-14(2)18-9-4-5-10-19(18)27-15(3)20(25)23-11-12-24-21(26)16-7-6-8-17(22)13-16/h4-10,13-15H,11-12H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyUWLDYAMVYYFBDY-UHFFFAOYSA-N
MW433.35 g/mol
LogP3.89
Rot. Bonds8

About 3-bromo-N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]benzamide

3-bromo-N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]benzamide (PubChem CID 108539653) has the molecular formula C21H25BrN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is 3-bromo-N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]benzamide
PubChem CID108539653
Molecular FormulaC21H25BrN2O3
Molecular Weight433.35 g/mol
Exact Mass432.10
IUPAC Name3-bromo-N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]benzamide
SMILESCC(Oc1ccccc1C(C)C)C(=O)NCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C21H25BrN2O3/c1-14(2)18-9-4-5-10-19(18)27-15(3)20(25)23-11-12-24-21(26)16-7-6-8-17(22)13-16/h4-10,13-15H,11-12H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyUWLDYAMVYYFBDY-UHFFFAOYSA-N
XLogP3.89
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]benzamide
CID 108539503
N-[2-oxo-2-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethylamino]ethyl]benzamide
CID 108539272
N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]-3H-benzimidazole-5-carboxamide
CID 108541335
4-(dimethylamino)-N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]benzamide
CID 108541365
(2R)-N-ethyl-2-(2-propan-2-ylphenoxy)propanamide
CID 92685149
5-bromo-N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]furan-2-carboxamide
CID 108540374
N-[2-(ethylsulfonylamino)ethyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 108572582
3-bromo-N-[2-[[2-methyl-3-(methylamino)propanoyl]amino]ethyl]benzamide
CID 119765648
(2S)-N-[2-(dimethylamino)ethyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 30379413
N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]pyrazine-2-carboxamide
CID 108541360
N-[(2-fluorophenyl)methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 17068382
N-(3-propan-2-yloxypropyl)-2-(2-propan-2-ylphenoxy)propanamide
CID 43877163

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]benzamide (CID 108539653) is 3-bromo-N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]benzamide is CC(Oc1ccccc1C(C)C)C(=O)NCCNC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]benzamide?
The InChIKey is UWLDYAMVYYFBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3/c1-14(2)18-9-4-5-10-19(18)27-15(3)20(25)23-11-12-24-21(26)16-7-6-8-17(22)13-16/h4-10,13-15H,11-12H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of 3-bromo-N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]benzamide?
3-bromo-N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]benzamide has a molecular weight of 433.35 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]benzamide is sourced from PubChem (CID 108539653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).