methyl 2-[4-[(2,6-dimethylcyclohexyl)amino]phenoxy]acetate

C17H25NO3 — CID 43676800

IUPACmethyl 2-[4-[(2,6-dimethylcyclohexyl)amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC2C(C)CCCC2C)cc1
InChIInChI=1S/C17H25NO3/c1-12-5-4-6-13(2)17(12)18-14-7-9-15(10-8-14)21-11-16(19)20-3/h7-10,12-13,17-18H,4-6,11H2,1-3H3
InChIKeyNMYPKQCVCGSJSD-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.47
Rot. Bonds5

About methyl 2-[4-[(2,6-dimethylcyclohexyl)amino]phenoxy]acetate

methyl 2-[4-[(2,6-dimethylcyclohexyl)amino]phenoxy]acetate (PubChem CID 43676800) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 2-[4-[(2,6-dimethylcyclohexyl)amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2,6-dimethylcyclohexyl)amino]phenoxy]acetate
PubChem CID43676800
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl 2-[4-[(2,6-dimethylcyclohexyl)amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC2C(C)CCCC2C)cc1
InChIInChI=1S/C17H25NO3/c1-12-5-4-6-13(2)17(12)18-14-7-9-15(10-8-14)21-11-16(19)20-3/h7-10,12-13,17-18H,4-6,11H2,1-3H3
InChIKeyNMYPKQCVCGSJSD-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
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-(cyclooctylamino)phenoxy]acetate
CID 43676794
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
2-[4-[(2-methylcyclopentanecarbonyl)amino]phenoxy]acetic acid
CID 107175510
methyl 2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]phenoxy]acetate
CID 51949510
methyl 2-(4-sulfanylphenoxy)acetate
CID 20770833
methyl 2-(4-fluorophenoxy)acetate
CID 580550
methyl 2-[4-[[(3S)-piperidine-3-carbonyl]amino]phenoxy]acetate
CID 81118246
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 11917580
methyl 2-[4-[(1-aminocyclopentanecarbonyl)amino]phenoxy]acetate;hydrochloride
CID 119283545
methyl 2-[4-(4-methylphenyl)phenoxy]acetate
CID 2791912
methyl 2-[4-(thiomorpholine-3-carbonylamino)phenoxy]acetate
CID 82906882

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2,6-dimethylcyclohexyl)amino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(2,6-dimethylcyclohexyl)amino]phenoxy]acetate (CID 43676800) is methyl 2-[4-[(2,6-dimethylcyclohexyl)amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(2,6-dimethylcyclohexyl)amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(2,6-dimethylcyclohexyl)amino]phenoxy]acetate is COC(=O)COc1ccc(NC2C(C)CCCC2C)cc1.
What is the InChIKey of methyl 2-[4-[(2,6-dimethylcyclohexyl)amino]phenoxy]acetate?
The InChIKey is NMYPKQCVCGSJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-5-4-6-13(2)17(12)18-14-7-9-15(10-8-14)21-11-16(19)20-3/h7-10,12-13,17-18H,4-6,11H2,1-3H3.
What are the key properties of methyl 2-[4-[(2,6-dimethylcyclohexyl)amino]phenoxy]acetate?
methyl 2-[4-[(2,6-dimethylcyclohexyl)amino]phenoxy]acetate has a molecular weight of 291.39 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2,6-dimethylcyclohexyl)amino]phenoxy]acetate is sourced from PubChem (CID 43676800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).