N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-methylbutanamide

C17H25ClN2O3 — CID 108538493

IUPACN-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-methylbutanamide
SMILESCc1cc(OCC(=O)NCCNC(=O)CC(C)C)cc(C)c1Cl
InChIInChI=1S/C17H25ClN2O3/c1-11(2)7-15(21)19-5-6-20-16(22)10-23-14-8-12(3)17(18)13(4)9-14/h8-9,11H,5-7,10H2,1-4H3,(H,19,21)(H,20,22)
InChIKeyDTFYXRMFEUPZDA-UHFFFAOYSA-N
MW340.85 g/mol
LogP2.61
Rot. Bonds8

About N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-methylbutanamide

N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-methylbutanamide (PubChem CID 108538493) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-methylbutanamide
PubChem CID108538493
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC NameN-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-methylbutanamide
SMILESCc1cc(OCC(=O)NCCNC(=O)CC(C)C)cc(C)c1Cl
InChIInChI=1S/C17H25ClN2O3/c1-11(2)7-15(21)19-5-6-20-16(22)10-23-14-8-12(3)17(18)13(4)9-14/h8-9,11H,5-7,10H2,1-4H3,(H,19,21)(H,20,22)
InChIKeyDTFYXRMFEUPZDA-UHFFFAOYSA-N
XLogP2.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 52.61
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

N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-(2,4-dimethylphenoxy)acetamide
CID 108539806
2-(4-chloro-3,5-dimethylphenoxy)-N-hexadecylacetamide
CID 3539927
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3,5-dihydroxybenzamide
CID 108541263
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-(2-methoxyphenoxy)acetamide
CID 108541249
2-chloroethyl N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]carbamate
CID 108572526
2-(4-chloro-3,5-dimethylphenoxy)-N-[3-(dimethylamino)propyl]acetamide
CID 2268369
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-sulfanylbenzamide
CID 108541230
4-bromo-N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]benzamide
CID 108539348
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-ethoxybenzamide
CID 108540524
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-phenylpropyl)acetamide
CID 133164501
2-(4-chloro-3,5-dimethylphenoxy)-N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]acetamide
CID 108572497
1-(4-chloro-3,5-dimethylphenoxy)-3-methylbutan-2-one
CID 78949200

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-methylbutanamide?
The IUPAC name of N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-methylbutanamide (CID 108538493) is N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-methylbutanamide.
What is the SMILES notation for N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-methylbutanamide?
The canonical SMILES for N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-methylbutanamide is Cc1cc(OCC(=O)NCCNC(=O)CC(C)C)cc(C)c1Cl.
What is the InChIKey of N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-methylbutanamide?
The InChIKey is DTFYXRMFEUPZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c1-11(2)7-15(21)19-5-6-20-16(22)10-23-14-8-12(3)17(18)13(4)9-14/h8-9,11H,5-7,10H2,1-4H3,(H,19,21)(H,20,22).
What are the key properties of N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-methylbutanamide?
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-methylbutanamide has a molecular weight of 340.85 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-methylbutanamide is sourced from PubChem (CID 108538493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).