3-amino-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-(2-phenylethyl)butanamide

C28H32Cl2N2O3 — CID 90781439

IUPAC3-amino-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-(2-phenylethyl)butanamide
SMILESCc1cc(Cl)c(OCCOc2ccc(CC(C(=O)NCCc3ccccc3)C(C)N)cc2)c(Cl)c1
InChIInChI=1S/C28H32Cl2N2O3/c1-19-16-25(29)27(26(30)17-19)35-15-14-34-23-10-8-22(9-11-23)18-24(20(2)31)28(33)32-13-12-21-6-4-3-5-7-21/h3-11,16-17,20,24H,12-15,18,31H2,1-2H3,(H,32,33)
InChIKeyGFXZNKXFPFXLMB-UHFFFAOYSA-N
MW515.48 g/mol
LogP5.62
Rot. Bonds12

About 3-amino-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-(2-phenylethyl)butanamide

3-amino-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-(2-phenylethyl)butanamide (PubChem CID 90781439) has the molecular formula C28H32Cl2N2O3 and a molecular weight of 515.48 g/mol. Its IUPAC name is 3-amino-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name3-amino-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-(2-phenylethyl)butanamide
PubChem CID90781439
Molecular FormulaC28H32Cl2N2O3
Molecular Weight515.48 g/mol
Exact Mass514.18
IUPAC Name3-amino-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-(2-phenylethyl)butanamide
SMILESCc1cc(Cl)c(OCCOc2ccc(CC(C(=O)NCCc3ccccc3)C(C)N)cc2)c(Cl)c1
InChIInChI=1S/C28H32Cl2N2O3/c1-19-16-25(29)27(26(30)17-19)35-15-14-34-23-10-8-22(9-11-23)18-24(20(2)31)28(33)32-13-12-21-6-4-3-5-7-21/h3-11,16-17,20,24H,12-15,18,31H2,1-2H3,(H,32,33)
InChIKeyGFXZNKXFPFXLMB-UHFFFAOYSA-N
XLogP5.62
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.48
LogP ≤ 55.62
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

2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-(2-phenylethyl)propanamide
CID 15980879
[2-[4-[2-(3-acetamidopropyl)phenyl]-2-methylphenyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propyl]carbamic acid
CID 68724721
(2R)-2-amino-3-(4-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 70832630
(2S)-2-amino-N-[2-(4-methylphenyl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119326873
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-phenylethyl)urea
CID 52743823
(2R)-2-amino-N-(2-phenoxyethyl)-3-phenylpropanamide
CID 78984684
(2S)-2-amino-3-phenyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 21308260
4-(2-methoxyethoxy)-N-(2-phenylethyl)benzamide
CID 15943281
(2S)-2-amino-N-(3-phenoxypropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 131720927
[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-3-pyridinyl]-2-methylphenyl]propyl]carbamic acid
CID 68728883
N-(2-phenylethyl)-N'-(4-propoxyphenyl)oxamide
CID 2966854
(2S)-2-amino-3-phenyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide;hydrochloride
CID 119288372

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-(2-phenylethyl)butanamide?
The IUPAC name of 3-amino-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-(2-phenylethyl)butanamide (CID 90781439) is 3-amino-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 3-amino-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-(2-phenylethyl)butanamide?
The canonical SMILES for 3-amino-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-(2-phenylethyl)butanamide is Cc1cc(Cl)c(OCCOc2ccc(CC(C(=O)NCCc3ccccc3)C(C)N)cc2)c(Cl)c1.
What is the InChIKey of 3-amino-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-(2-phenylethyl)butanamide?
The InChIKey is GFXZNKXFPFXLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N2O3/c1-19-16-25(29)27(26(30)17-19)35-15-14-34-23-10-8-22(9-11-23)18-24(20(2)31)28(33)32-13-12-21-6-4-3-5-7-21/h3-11,16-17,20,24H,12-15,18,31H2,1-2H3,(H,32,33).
What are the key properties of 3-amino-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-(2-phenylethyl)butanamide?
3-amino-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-(2-phenylethyl)butanamide has a molecular weight of 515.48 g/mol, XLogP of 5.62, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 90781439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).