2-[[[(3R)-1-cyclohexylpiperidin-3-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethoxyphenol

C27H39N3O2 — CID 42291480

IUPAC2-[[[(3R)-1-cyclohexylpiperidin-3-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)c1O
InChIInChI=1S/C27H39N3O2/c1-2-32-26-14-6-11-24(27(26)31)21-29(18-22-9-7-15-28-17-22)19-23-10-8-16-30(20-23)25-12-4-3-5-13-25/h6-7,9,11,14-15,17,23,25,31H,2-5,8,10,12-13,16,18-21H2,1H3/t23-/m1/s1
InChIKeyMVACPMURBDJARJ-HSZRJFAPSA-N
MW437.63 g/mol
LogP5.23
Rot. Bonds9

About 2-[[[(3R)-1-cyclohexylpiperidin-3-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethoxyphenol

2-[[[(3R)-1-cyclohexylpiperidin-3-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethoxyphenol (PubChem CID 42291480) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 2-[[[(3R)-1-cyclohexylpiperidin-3-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[[[(3R)-1-cyclohexylpiperidin-3-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethoxyphenol
PubChem CID42291480
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name2-[[[(3R)-1-cyclohexylpiperidin-3-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)c1O
InChIInChI=1S/C27H39N3O2/c1-2-32-26-14-6-11-24(27(26)31)21-29(18-22-9-7-15-28-17-22)19-23-10-8-16-30(20-23)25-12-4-3-5-13-25/h6-7,9,11,14-15,17,23,25,31H,2-5,8,10,12-13,16,18-21H2,1H3/t23-/m1/s1
InChIKeyMVACPMURBDJARJ-HSZRJFAPSA-N
XLogP5.23
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[[(3R)-1-cyclohexylpiperidin-3-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethoxyphenol with MolForge

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Launch Full Analysis

Related Compounds

1-(1-cyclohexylpiperidin-3-yl)-N-[(2,3-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 45185942
1-(1-cyclohexylpiperidin-3-yl)-N-[(4-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 45232683
1-[(3S)-1-cyclohexylpiperidin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 42519066
1-[(3R)-1-cyclohexylpiperidin-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 42521827
1-[(3R)-1-cyclohexylpiperidin-3-yl]-N-(1H-pyrazol-5-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine
CID 25274473
1-(1-cyclohexylpiperidin-3-yl)-N-(1H-pyrazol-5-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine
CID 45197766
1-(1-cyclohexylpiperidin-3-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 45177609
1-[(3R)-1-cyclohexylpiperidin-3-yl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 97271472
N-[[(3R)-1-cyclohexylpiperidin-3-yl]methyl]-3-pyrazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine
CID 42198636
N-[[(3R)-1-cyclohexylpiperidin-3-yl]methyl]-3-methoxy-N-(pyridin-3-ylmethyl)propanamide
CID 42515288
1-(1-cyclohexylpiperidin-3-yl)-N-[[1-(3-methylphenyl)indol-3-yl]methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 167070521
N-[[(3R)-1-cyclohexylpiperidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 97281081

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3R)-1-cyclohexylpiperidin-3-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethoxyphenol?
The IUPAC name of 2-[[[(3R)-1-cyclohexylpiperidin-3-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethoxyphenol (CID 42291480) is 2-[[[(3R)-1-cyclohexylpiperidin-3-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethoxyphenol.
What is the SMILES notation for 2-[[[(3R)-1-cyclohexylpiperidin-3-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethoxyphenol?
The canonical SMILES for 2-[[[(3R)-1-cyclohexylpiperidin-3-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethoxyphenol is CCOc1cccc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)c1O.
What is the InChIKey of 2-[[[(3R)-1-cyclohexylpiperidin-3-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethoxyphenol?
The InChIKey is MVACPMURBDJARJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-2-32-26-14-6-11-24(27(26)31)21-29(18-22-9-7-15-28-17-22)19-23-10-8-16-30(20-23)25-12-4-3-5-13-25/h6-7,9,11,14-15,17,23,25,31H,2-5,8,10,12-13,16,18-21H2,1H3/t23-/m1/s1.
What are the key properties of 2-[[[(3R)-1-cyclohexylpiperidin-3-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethoxyphenol?
2-[[[(3R)-1-cyclohexylpiperidin-3-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethoxyphenol has a molecular weight of 437.63 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3R)-1-cyclohexylpiperidin-3-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethoxyphenol is sourced from PubChem (CID 42291480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).