2-(2-bromo-4-methylphenoxy)-N-(3-piperazin-1-ylpropyl)propanamide

C17H26BrN3O2 — CID 119391338

IUPAC2-(2-bromo-4-methylphenoxy)-N-(3-piperazin-1-ylpropyl)propanamide
SMILESCc1ccc(OC(C)C(=O)NCCCN2CCNCC2)c(Br)c1
InChIInChI=1S/C17H26BrN3O2/c1-13-4-5-16(15(18)12-13)23-14(2)17(22)20-6-3-9-21-10-7-19-8-11-21/h4-5,12,14,19H,3,6-11H2,1-2H3,(H,20,22)
InChIKeyBFXHRVVBARPVJW-UHFFFAOYSA-N
MW384.32 g/mol
LogP1.94
Rot. Bonds7

About 2-(2-bromo-4-methylphenoxy)-N-(3-piperazin-1-ylpropyl)propanamide

2-(2-bromo-4-methylphenoxy)-N-(3-piperazin-1-ylpropyl)propanamide (PubChem CID 119391338) has the molecular formula C17H26BrN3O2 and a molecular weight of 384.32 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N-(3-piperazin-1-ylpropyl)propanamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N-(3-piperazin-1-ylpropyl)propanamide
PubChem CID119391338
Molecular FormulaC17H26BrN3O2
Molecular Weight384.32 g/mol
Exact Mass383.12
IUPAC Name2-(2-bromo-4-methylphenoxy)-N-(3-piperazin-1-ylpropyl)propanamide
SMILESCc1ccc(OC(C)C(=O)NCCCN2CCNCC2)c(Br)c1
InChIInChI=1S/C17H26BrN3O2/c1-13-4-5-16(15(18)12-13)23-14(2)17(22)20-6-3-9-21-10-7-19-8-11-21/h4-5,12,14,19H,3,6-11H2,1-2H3,(H,20,22)
InChIKeyBFXHRVVBARPVJW-UHFFFAOYSA-N
XLogP1.94
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2,5-dimethylphenoxy)-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 95706385
2-(2-bromo-4-methylphenoxy)-N-(3-hydroxypropyl)propanamide
CID 78888648
(2R)-2-(2,4-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 99972762
2-(2-chloro-5-methylphenoxy)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119448453
2-phenoxy-N-(3-piperazin-1-ylpropyl)propanamide
CID 119394204
(2R)-2-(2-bromo-4-methylphenoxy)-N-ethylpropanamide
CID 8643879
2-(2-bromo-4-methylphenoxy)-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide
CID 55794081
2-(4-tert-butylphenoxy)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119391638
2-(2-bromo-4-methylphenoxy)-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119510639
2-(3-acetylphenoxy)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119391090
(2S)-2-(2-chloro-5-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)butyl]propanamide
CID 52515244
2-(3-methylphenoxy)-N-(3-piperazin-1-ylpropyl)butanamide
CID 119393618

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-(3-piperazin-1-ylpropyl)propanamide?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-(3-piperazin-1-ylpropyl)propanamide (CID 119391338) is 2-(2-bromo-4-methylphenoxy)-N-(3-piperazin-1-ylpropyl)propanamide.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N-(3-piperazin-1-ylpropyl)propanamide?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N-(3-piperazin-1-ylpropyl)propanamide is Cc1ccc(OC(C)C(=O)NCCCN2CCNCC2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N-(3-piperazin-1-ylpropyl)propanamide?
The InChIKey is BFXHRVVBARPVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O2/c1-13-4-5-16(15(18)12-13)23-14(2)17(22)20-6-3-9-21-10-7-19-8-11-21/h4-5,12,14,19H,3,6-11H2,1-2H3,(H,20,22).
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N-(3-piperazin-1-ylpropyl)propanamide?
2-(2-bromo-4-methylphenoxy)-N-(3-piperazin-1-ylpropyl)propanamide has a molecular weight of 384.32 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N-(3-piperazin-1-ylpropyl)propanamide is sourced from PubChem (CID 119391338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).