2-(2-bromo-4-chlorophenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide

C21H25BrClN3O2 — CID 46540861

IUPAC2-(2-bromo-4-chlorophenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide
SMILESCCN1CCN(c2ccc(NC(=O)C(C)Oc3ccc(Cl)cc3Br)cc2)CC1
InChIInChI=1S/C21H25BrClN3O2/c1-3-25-10-12-26(13-11-25)18-7-5-17(6-8-18)24-21(27)15(2)28-20-9-4-16(23)14-19(20)22/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,27)
InChIKeyLQCOMGGJDDFFJH-UHFFFAOYSA-N
MW466.81 g/mol
LogP4.65
Rot. Bonds6

About 2-(2-bromo-4-chlorophenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide

2-(2-bromo-4-chlorophenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide (PubChem CID 46540861) has the molecular formula C21H25BrClN3O2 and a molecular weight of 466.81 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide
PubChem CID46540861
Molecular FormulaC21H25BrClN3O2
Molecular Weight466.81 g/mol
Exact Mass465.08
IUPAC Name2-(2-bromo-4-chlorophenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide
SMILESCCN1CCN(c2ccc(NC(=O)C(C)Oc3ccc(Cl)cc3Br)cc2)CC1
InChIInChI=1S/C21H25BrClN3O2/c1-3-25-10-12-26(13-11-25)18-7-5-17(6-8-18)24-21(27)15(2)28-20-9-4-16(23)14-19(20)22/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,27)
InChIKeyLQCOMGGJDDFFJH-UHFFFAOYSA-N
XLogP4.65
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.81
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-4-chlorophenoxy)-N-[4-(propanoylamino)phenyl]propanamide
CID 17204918
(2R)-2-(2,4-dichlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 1293927
(2R)-N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 1093478
N-[4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]phenyl]butanamide
CID 17202540
(2S)-2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 25336134
N-(4-aminophenyl)-2-(2-bromo-4-chlorophenoxy)propanamide
CID 43080396
2-(2-bromo-4-chlorophenoxy)-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 17196402
2-(2,4-dichlorophenoxy)-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide
CID 4237560
2-(2-bromo-4-chlorophenoxy)-N-(4-propoxyphenyl)propanamide
CID 4981442
(2R)-2-(2-bromo-4-chlorophenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 8728140
2-(2-bromo-4-chlorophenoxy)-N-(3,4-dimethylphenyl)propanamide
CID 4981315
2-(2-bromo-4-chlorophenoxy)-N-(4-nitrophenyl)propanamide
CID 4981359

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide (CID 46540861) is 2-(2-bromo-4-chlorophenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide is CCN1CCN(c2ccc(NC(=O)C(C)Oc3ccc(Cl)cc3Br)cc2)CC1.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is LQCOMGGJDDFFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClN3O2/c1-3-25-10-12-26(13-11-25)18-7-5-17(6-8-18)24-21(27)15(2)28-20-9-4-16(23)14-19(20)22/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,27).
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide?
2-(2-bromo-4-chlorophenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 466.81 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 46540861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).