methyl 1-[(2-pyridin-3-yloxyphenyl)methylamino]cyclohexane-1-carboxylate

C20H24N2O3 — CID 86906023

IUPACmethyl 1-[(2-pyridin-3-yloxyphenyl)methylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NCc2ccccc2Oc2cccnc2)CCCCC1
InChIInChI=1S/C20H24N2O3/c1-24-19(23)20(11-5-2-6-12-20)22-14-16-8-3-4-10-18(16)25-17-9-7-13-21-15-17/h3-4,7-10,13,15,22H,2,5-6,11-12,14H2,1H3
InChIKeyWDIGUMLEANRIRA-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.84
Rot. Bonds6

About methyl 1-[(2-pyridin-3-yloxyphenyl)methylamino]cyclohexane-1-carboxylate

methyl 1-[(2-pyridin-3-yloxyphenyl)methylamino]cyclohexane-1-carboxylate (PubChem CID 86906023) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl 1-[(2-pyridin-3-yloxyphenyl)methylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-pyridin-3-yloxyphenyl)methylamino]cyclohexane-1-carboxylate
PubChem CID86906023
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Namemethyl 1-[(2-pyridin-3-yloxyphenyl)methylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NCc2ccccc2Oc2cccnc2)CCCCC1
InChIInChI=1S/C20H24N2O3/c1-24-19(23)20(11-5-2-6-12-20)22-14-16-8-3-4-10-18(16)25-17-9-7-13-21-15-17/h3-4,7-10,13,15,22H,2,5-6,11-12,14H2,1H3
InChIKeyWDIGUMLEANRIRA-UHFFFAOYSA-N
XLogP3.84
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-pyridin-3-yloxyphenyl)methylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(2-pyridin-3-yloxyphenyl)methylamino]cyclohexane-1-carboxylate (CID 86906023) is methyl 1-[(2-pyridin-3-yloxyphenyl)methylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(2-pyridin-3-yloxyphenyl)methylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(2-pyridin-3-yloxyphenyl)methylamino]cyclohexane-1-carboxylate is COC(=O)C1(NCc2ccccc2Oc2cccnc2)CCCCC1.
What is the InChIKey of methyl 1-[(2-pyridin-3-yloxyphenyl)methylamino]cyclohexane-1-carboxylate?
The InChIKey is WDIGUMLEANRIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-24-19(23)20(11-5-2-6-12-20)22-14-16-8-3-4-10-18(16)25-17-9-7-13-21-15-17/h3-4,7-10,13,15,22H,2,5-6,11-12,14H2,1H3.
What are the key properties of methyl 1-[(2-pyridin-3-yloxyphenyl)methylamino]cyclohexane-1-carboxylate?
methyl 1-[(2-pyridin-3-yloxyphenyl)methylamino]cyclohexane-1-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-pyridin-3-yloxyphenyl)methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 86906023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).