2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate

C23H36N2O4 — CID 143282640

IUPAC2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate
SMILESC/C(=N\Oc1cccc(OC2CCC(O)CC2)c1)OCCC1CCCN(C)CC1
InChIInChI=1S/C23H36N2O4/c1-18(27-16-13-19-5-4-14-25(2)15-12-19)24-29-23-7-3-6-22(17-23)28-21-10-8-20(26)9-11-21/h3,6-7,17,19-21,26H,4-5,8-16H2,1-2H3/b24-18+
InChIKeyOIXUCOGYQRGPGF-HKOYGPOVSA-N
MW404.55 g/mol
LogP4.22
Rot. Bonds7

About 2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate

2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate (PubChem CID 143282640) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate.

Molecular Properties

Compound Name2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate
PubChem CID143282640
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate
SMILESC/C(=N\Oc1cccc(OC2CCC(O)CC2)c1)OCCC1CCCN(C)CC1
InChIInChI=1S/C23H36N2O4/c1-18(27-16-13-19-5-4-14-25(2)15-12-19)24-29-23-7-3-6-22(17-23)28-21-10-8-20(26)9-11-21/h3,6-7,17,19-21,26H,4-5,8-16H2,1-2H3/b24-18+
InChIKeyOIXUCOGYQRGPGF-HKOYGPOVSA-N
XLogP4.22
TPSA63.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

acetic acid;2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate;methylcycloheptane
CID 143282639
4-(3-prop-1-en-2-yloxyphenoxy)cyclohexan-1-ol
CID 142960785
3-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride
CID 117045727
4-(3-cyclopropyloxyphenyl)-1-methylazepan-4-ol
CID 114520909
1-methyl-4-[2-(3-methylphenoxy)ethyl]piperidine
CID 58946190
[3-(1-methylpiperidin-4-yl)oxyphenyl]methanamine;hydrochloride
CID 68965595
1-methylpiperidin-3-ol;3-(1-methylpiperidin-3-yl)oxybenzonitrile
CID 69045352
1-[3-(1-methylpiperidin-3-yl)oxyphenyl]propan-2-ol
CID 115005736
1-methyl-4-[3-(piperidin-3-ylmethyl)phenoxy]piperidine
CID 117466208
2-[3-(1-methylpiperidin-4-yl)oxyphenyl]propan-1-ol
CID 117377386
ethane;1-methyl-3-phenoxypiperidine
CID 176561362
3-[3-(2,2-dimethylpropyl)phenoxy]-1-methylpyrrolidine
CID 137435425

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate?
The IUPAC name of 2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate (CID 143282640) is 2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate.
What is the SMILES notation for 2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate?
The canonical SMILES for 2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate is C/C(=N\Oc1cccc(OC2CCC(O)CC2)c1)OCCC1CCCN(C)CC1.
What is the InChIKey of 2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate?
The InChIKey is OIXUCOGYQRGPGF-HKOYGPOVSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-18(27-16-13-19-5-4-14-25(2)15-12-19)24-29-23-7-3-6-22(17-23)28-21-10-8-20(26)9-11-21/h3,6-7,17,19-21,26H,4-5,8-16H2,1-2H3/b24-18+.
What are the key properties of 2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate?
2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate has a molecular weight of 404.55 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate is sourced from PubChem (CID 143282640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).