4-(4-chloro-2-methylphenoxy)-N-[2-[4-(4-chloro-2-methylphenoxy)butanoylamino]propyl]butanamide

C25H32Cl2N2O4 — CID 4125851

IUPAC4-(4-chloro-2-methylphenoxy)-N-[2-[4-(4-chloro-2-methylphenoxy)butanoylamino]propyl]butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NCC(C)NC(=O)CCCOc1ccc(Cl)cc1C
InChIInChI=1S/C25H32Cl2N2O4/c1-17-14-20(26)8-10-22(17)32-12-4-6-24(30)28-16-19(3)29-25(31)7-5-13-33-23-11-9-21(27)15-18(23)2/h8-11,14-15,19H,4-7,12-13,16H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyBLPVNLREOSZHHL-UHFFFAOYSA-N
MW495.45 g/mol
LogP5.25
Rot. Bonds13

About 4-(4-chloro-2-methylphenoxy)-N-[2-[4-(4-chloro-2-methylphenoxy)butanoylamino]propyl]butanamide

4-(4-chloro-2-methylphenoxy)-N-[2-[4-(4-chloro-2-methylphenoxy)butanoylamino]propyl]butanamide (PubChem CID 4125851) has the molecular formula C25H32Cl2N2O4 and a molecular weight of 495.45 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-N-[2-[4-(4-chloro-2-methylphenoxy)butanoylamino]propyl]butanamide.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-N-[2-[4-(4-chloro-2-methylphenoxy)butanoylamino]propyl]butanamide
PubChem CID4125851
Molecular FormulaC25H32Cl2N2O4
Molecular Weight495.45 g/mol
Exact Mass494.17
IUPAC Name4-(4-chloro-2-methylphenoxy)-N-[2-[4-(4-chloro-2-methylphenoxy)butanoylamino]propyl]butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NCC(C)NC(=O)CCCOc1ccc(Cl)cc1C
InChIInChI=1S/C25H32Cl2N2O4/c1-17-14-20(26)8-10-22(17)32-12-4-6-24(30)28-16-19(3)29-25(31)7-5-13-33-23-11-9-21(27)15-18(23)2/h8-11,14-15,19H,4-7,12-13,16H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyBLPVNLREOSZHHL-UHFFFAOYSA-N
XLogP5.25
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 55.25
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

4-(2,4-dichlorophenoxy)-N-[2-[4-(2,4-dichlorophenoxy)butanoylamino]propyl]butanamide
CID 3619651
4-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]butanamide
CID 2094963
ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate
CID 4077817
N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-chloro-2-methylphenoxy)butanamide
CID 40563664
[(1R)-2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 8501922
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
7-(4-chloro-2-methylphenoxy)-N-hydroxyheptanamide
CID 39387148
4-(4-chloro-2-methylphenoxy)-N-[(2-fluorophenyl)methyl]butanamide
CID 4795998
N-butan-2-yl-2-(4-chloro-2-methylphenoxy)acetamide
CID 3558028
4-(4-chloro-2-methylphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
CID 55502602
1-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one
CID 92931875
N-(4-bromophenyl)-4-(4-chloro-2-methylphenoxy)butanamide
CID 4174963

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-[2-[4-(4-chloro-2-methylphenoxy)butanoylamino]propyl]butanamide?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-[2-[4-(4-chloro-2-methylphenoxy)butanoylamino]propyl]butanamide (CID 4125851) is 4-(4-chloro-2-methylphenoxy)-N-[2-[4-(4-chloro-2-methylphenoxy)butanoylamino]propyl]butanamide.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-N-[2-[4-(4-chloro-2-methylphenoxy)butanoylamino]propyl]butanamide?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-N-[2-[4-(4-chloro-2-methylphenoxy)butanoylamino]propyl]butanamide is Cc1cc(Cl)ccc1OCCCC(=O)NCC(C)NC(=O)CCCOc1ccc(Cl)cc1C.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-N-[2-[4-(4-chloro-2-methylphenoxy)butanoylamino]propyl]butanamide?
The InChIKey is BLPVNLREOSZHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O4/c1-17-14-20(26)8-10-22(17)32-12-4-6-24(30)28-16-19(3)29-25(31)7-5-13-33-23-11-9-21(27)15-18(23)2/h8-11,14-15,19H,4-7,12-13,16H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of 4-(4-chloro-2-methylphenoxy)-N-[2-[4-(4-chloro-2-methylphenoxy)butanoylamino]propyl]butanamide?
4-(4-chloro-2-methylphenoxy)-N-[2-[4-(4-chloro-2-methylphenoxy)butanoylamino]propyl]butanamide has a molecular weight of 495.45 g/mol, XLogP of 5.25, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-N-[2-[4-(4-chloro-2-methylphenoxy)butanoylamino]propyl]butanamide is sourced from PubChem (CID 4125851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).