4-(4-bromo-2-chlorophenoxy)-N-[2-[(2-cyanoacetyl)amino]ethyl]butanamide

C15H17BrClN3O3 — CID 108537312

IUPAC4-(4-bromo-2-chlorophenoxy)-N-[2-[(2-cyanoacetyl)amino]ethyl]butanamide
SMILESN#CCC(=O)NCCNC(=O)CCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C15H17BrClN3O3/c16-11-3-4-13(12(17)10-11)23-9-1-2-14(21)19-7-8-20-15(22)5-6-18/h3-4,10H,1-2,5,7-9H2,(H,19,21)(H,20,22)
InChIKeyAOWFIKTVYUYZBR-UHFFFAOYSA-N
MW402.68 g/mol
LogP2.41
Rot. Bonds9

About 4-(4-bromo-2-chlorophenoxy)-N-[2-[(2-cyanoacetyl)amino]ethyl]butanamide

4-(4-bromo-2-chlorophenoxy)-N-[2-[(2-cyanoacetyl)amino]ethyl]butanamide (PubChem CID 108537312) has the molecular formula C15H17BrClN3O3 and a molecular weight of 402.68 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenoxy)-N-[2-[(2-cyanoacetyl)amino]ethyl]butanamide.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenoxy)-N-[2-[(2-cyanoacetyl)amino]ethyl]butanamide
PubChem CID108537312
Molecular FormulaC15H17BrClN3O3
Molecular Weight402.68 g/mol
Exact Mass401.01
IUPAC Name4-(4-bromo-2-chlorophenoxy)-N-[2-[(2-cyanoacetyl)amino]ethyl]butanamide
SMILESN#CCC(=O)NCCNC(=O)CCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C15H17BrClN3O3/c16-11-3-4-13(12(17)10-11)23-9-1-2-14(21)19-7-8-20-15(22)5-6-18/h3-4,10H,1-2,5,7-9H2,(H,19,21)(H,20,22)
InChIKeyAOWFIKTVYUYZBR-UHFFFAOYSA-N
XLogP2.41
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.68
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-bromo-2-chlorophenoxy)-N-[2-[(2-cyanoacetyl)amino]ethyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]ethyl]carbamate
CID 108572953
N-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propyl]pyridine-3-carboxamide
CID 108926620
4-(2,4-dichlorophenoxy)-N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]butyl]butanamide
CID 2841733
4-(4-bromo-2-chlorophenoxy)butanenitrile
CID 43082909
[4-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propylcarbamoyl]phenyl] ethyl carbonate
CID 108932313
N-[2-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]ethyl]acetamide
CID 108882534
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea
CID 108882470
2-(4-bromo-2-chlorophenoxy)-N-cyanoacetamide
CID 79194704
4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid
CID 9156378
4-(4-bromo-2-chlorophenoxy)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide
CID 108749707
2-(4-bromo-2-chlorophenoxy)-N-[3-(methylamino)propyl]acetamide
CID 119434089
4-(2,4-dichlorophenoxy)-N-(3-methoxypropyl)butanamide
CID 2227549

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chlorophenoxy)-N-[2-[(2-cyanoacetyl)amino]ethyl]butanamide?
The IUPAC name of 4-(4-bromo-2-chlorophenoxy)-N-[2-[(2-cyanoacetyl)amino]ethyl]butanamide (CID 108537312) is 4-(4-bromo-2-chlorophenoxy)-N-[2-[(2-cyanoacetyl)amino]ethyl]butanamide.
What is the SMILES notation for 4-(4-bromo-2-chlorophenoxy)-N-[2-[(2-cyanoacetyl)amino]ethyl]butanamide?
The canonical SMILES for 4-(4-bromo-2-chlorophenoxy)-N-[2-[(2-cyanoacetyl)amino]ethyl]butanamide is N#CCC(=O)NCCNC(=O)CCCOc1ccc(Br)cc1Cl.
What is the InChIKey of 4-(4-bromo-2-chlorophenoxy)-N-[2-[(2-cyanoacetyl)amino]ethyl]butanamide?
The InChIKey is AOWFIKTVYUYZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClN3O3/c16-11-3-4-13(12(17)10-11)23-9-1-2-14(21)19-7-8-20-15(22)5-6-18/h3-4,10H,1-2,5,7-9H2,(H,19,21)(H,20,22).
What are the key properties of 4-(4-bromo-2-chlorophenoxy)-N-[2-[(2-cyanoacetyl)amino]ethyl]butanamide?
4-(4-bromo-2-chlorophenoxy)-N-[2-[(2-cyanoacetyl)amino]ethyl]butanamide has a molecular weight of 402.68 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chlorophenoxy)-N-[2-[(2-cyanoacetyl)amino]ethyl]butanamide is sourced from PubChem (CID 108537312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).