methyl 2-[4-(cyclooctylamino)phenoxy]acetate

C17H25NO3 — CID 43676794

IUPACmethyl 2-[4-(cyclooctylamino)phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC2CCCCCCC2)cc1
InChIInChI=1S/C17H25NO3/c1-20-17(19)13-21-16-11-9-15(10-12-16)18-14-7-5-3-2-4-6-8-14/h9-12,14,18H,2-8,13H2,1H3
InChIKeyXSDKCJIGDVWUAA-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.76
Rot. Bonds5

About methyl 2-[4-(cyclooctylamino)phenoxy]acetate

methyl 2-[4-(cyclooctylamino)phenoxy]acetate (PubChem CID 43676794) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 2-[4-(cyclooctylamino)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(cyclooctylamino)phenoxy]acetate
PubChem CID43676794
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl 2-[4-(cyclooctylamino)phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC2CCCCCCC2)cc1
InChIInChI=1S/C17H25NO3/c1-20-17(19)13-21-16-11-9-15(10-12-16)18-14-7-5-3-2-4-6-8-14/h9-12,14,18H,2-8,13H2,1H3
InChIKeyXSDKCJIGDVWUAA-UHFFFAOYSA-N
XLogP3.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[(1,1-dioxothian-4-yl)amino]phenoxy]acetate
CID 43676860
methyl 2-[4-[(1,1-dioxothian-3-yl)amino]phenoxy]acetate
CID 63911633
methyl 2-[4-[(2,6-dimethylcyclohexyl)amino]phenoxy]acetate
CID 43676800
N-(4-methoxyphenyl)cyclooctanamine
CID 29275692
methyl N-[4-(cyclooctylamino)phenyl]carbamate
CID 43730245
2-(4-chlorophenoxy)-N-[4-(cyclopentylamino)phenyl]acetamide
CID 112980612
N-[4-(cyclopentylamino)phenyl]-2-methoxyacetamide
CID 43717401
N-[4-(cycloheptylamino)phenyl]-2-(4-methoxyphenyl)acetamide
CID 112985000
N-[4-(cycloheptylamino)phenyl]-4-methoxybenzamide
CID 112984992
N-cycloheptyl-2-[4-(methylamino)phenoxy]acetamide
CID 61027576
2-[4-[(4-propan-2-ylcyclohexyl)amino]phenoxy]acetamide
CID 62708775
2-(4-acetamidophenoxy)-N-cyclooctylacetamide
CID 112774945

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(cyclooctylamino)phenoxy]acetate?
The IUPAC name of methyl 2-[4-(cyclooctylamino)phenoxy]acetate (CID 43676794) is methyl 2-[4-(cyclooctylamino)phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(cyclooctylamino)phenoxy]acetate?
The canonical SMILES for methyl 2-[4-(cyclooctylamino)phenoxy]acetate is COC(=O)COc1ccc(NC2CCCCCCC2)cc1.
What is the InChIKey of methyl 2-[4-(cyclooctylamino)phenoxy]acetate?
The InChIKey is XSDKCJIGDVWUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-20-17(19)13-21-16-11-9-15(10-12-16)18-14-7-5-3-2-4-6-8-14/h9-12,14,18H,2-8,13H2,1H3.
What are the key properties of methyl 2-[4-(cyclooctylamino)phenoxy]acetate?
methyl 2-[4-(cyclooctylamino)phenoxy]acetate has a molecular weight of 291.39 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(cyclooctylamino)phenoxy]acetate is sourced from PubChem (CID 43676794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).