3-[4-(4-ethoxybutanoylamino)phenoxy]propyl methanesulfonate

C16H25NO6S — CID 139895589

IUPAC3-[4-(4-ethoxybutanoylamino)phenoxy]propyl methanesulfonate
SMILESCCOCCCC(=O)Nc1ccc(OCCCOS(C)(=O)=O)cc1
InChIInChI=1S/C16H25NO6S/c1-3-21-11-4-6-16(18)17-14-7-9-15(10-8-14)22-12-5-13-23-24(2,19)20/h7-10H,3-6,11-13H2,1-2H3,(H,17,18)
InChIKeyBPGICNOSUKHAAL-UHFFFAOYSA-N
MW359.44 g/mol
LogP2.19
Rot. Bonds12

About 3-[4-(4-ethoxybutanoylamino)phenoxy]propyl methanesulfonate

3-[4-(4-ethoxybutanoylamino)phenoxy]propyl methanesulfonate (PubChem CID 139895589) has the molecular formula C16H25NO6S and a molecular weight of 359.44 g/mol. Its IUPAC name is 3-[4-(4-ethoxybutanoylamino)phenoxy]propyl methanesulfonate.

Molecular Properties

Compound Name3-[4-(4-ethoxybutanoylamino)phenoxy]propyl methanesulfonate
PubChem CID139895589
Molecular FormulaC16H25NO6S
Molecular Weight359.44 g/mol
Exact Mass359.14
IUPAC Name3-[4-(4-ethoxybutanoylamino)phenoxy]propyl methanesulfonate
SMILESCCOCCCC(=O)Nc1ccc(OCCCOS(C)(=O)=O)cc1
InChIInChI=1S/C16H25NO6S/c1-3-21-11-4-6-16(18)17-14-7-9-15(10-8-14)22-12-5-13-23-24(2,19)20/h7-10H,3-6,11-13H2,1-2H3,(H,17,18)
InChIKeyBPGICNOSUKHAAL-UHFFFAOYSA-N
XLogP2.19
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 19173503
4-butoxy-N-[4-(3-iodopropoxy)phenyl]butanamide
CID 139895483
4-ethoxy-N-phenylbutanamide
CID 112728021
N-[4-(dimethylsulfamoyl)phenyl]-4-(4-ethoxyphenoxy)butanamide
CID 8917809
N-(4-acetylphenyl)-4-(4-ethoxyphenoxy)butanamide
CID 7732574
N,N'-bis(4-ethoxyphenyl)nonanediamide
CID 4507995
N-(4-butoxyphenyl)butanamide
CID 4939679
N-[4-(methanesulfonamido)phenyl]-4-phenoxybutanamide
CID 30784558
2-[4-(3-ethoxypropanoylamino)phenoxy]acetic acid
CID 55242073
N-(4-butoxyphenyl)-4-(4-tert-butylphenoxy)butanamide
CID 19173570
4-ethoxy-N-[4-(ethylaminomethyl)phenyl]butanamide
CID 106910220
5-(4-butoxyanilino)-5-oxopentanoic acid
CID 4939768

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethoxybutanoylamino)phenoxy]propyl methanesulfonate?
The IUPAC name of 3-[4-(4-ethoxybutanoylamino)phenoxy]propyl methanesulfonate (CID 139895589) is 3-[4-(4-ethoxybutanoylamino)phenoxy]propyl methanesulfonate.
What is the SMILES notation for 3-[4-(4-ethoxybutanoylamino)phenoxy]propyl methanesulfonate?
The canonical SMILES for 3-[4-(4-ethoxybutanoylamino)phenoxy]propyl methanesulfonate is CCOCCCC(=O)Nc1ccc(OCCCOS(C)(=O)=O)cc1.
What is the InChIKey of 3-[4-(4-ethoxybutanoylamino)phenoxy]propyl methanesulfonate?
The InChIKey is BPGICNOSUKHAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO6S/c1-3-21-11-4-6-16(18)17-14-7-9-15(10-8-14)22-12-5-13-23-24(2,19)20/h7-10H,3-6,11-13H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-(4-ethoxybutanoylamino)phenoxy]propyl methanesulfonate?
3-[4-(4-ethoxybutanoylamino)phenoxy]propyl methanesulfonate has a molecular weight of 359.44 g/mol, XLogP of 2.19, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethoxybutanoylamino)phenoxy]propyl methanesulfonate is sourced from PubChem (CID 139895589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).