4-(2,5-dimethoxyphenyl)-2-[(3-methylpiperidin-1-yl)methyl]phenol

C21H27NO3 — CID 45488792

IUPAC4-(2,5-dimethoxyphenyl)-2-[(3-methylpiperidin-1-yl)methyl]phenol
SMILESCOc1ccc(OC)c(-c2ccc(O)c(CN3CCCC(C)C3)c2)c1
InChIInChI=1S/C21H27NO3/c1-15-5-4-10-22(13-15)14-17-11-16(6-8-20(17)23)19-12-18(24-2)7-9-21(19)25-3/h6-9,11-12,15,23H,4-5,10,13-14H2,1-3H3
InChIKeyGDKAGLKIRSSLMR-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.31
Rot. Bonds5

About 4-(2,5-dimethoxyphenyl)-2-[(3-methylpiperidin-1-yl)methyl]phenol

4-(2,5-dimethoxyphenyl)-2-[(3-methylpiperidin-1-yl)methyl]phenol (PubChem CID 45488792) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-2-[(3-methylpiperidin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-2-[(3-methylpiperidin-1-yl)methyl]phenol
PubChem CID45488792
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name4-(2,5-dimethoxyphenyl)-2-[(3-methylpiperidin-1-yl)methyl]phenol
SMILESCOc1ccc(OC)c(-c2ccc(O)c(CN3CCCC(C)C3)c2)c1
InChIInChI=1S/C21H27NO3/c1-15-5-4-10-22(13-15)14-17-11-16(6-8-20(17)23)19-12-18(24-2)7-9-21(19)25-3/h6-9,11-12,15,23H,4-5,10,13-14H2,1-3H3
InChIKeyGDKAGLKIRSSLMR-UHFFFAOYSA-N
XLogP4.31
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)-2-[(3-methylpiperidin-1-yl)methyl]phenol?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-2-[(3-methylpiperidin-1-yl)methyl]phenol (CID 45488792) is 4-(2,5-dimethoxyphenyl)-2-[(3-methylpiperidin-1-yl)methyl]phenol.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-2-[(3-methylpiperidin-1-yl)methyl]phenol?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-2-[(3-methylpiperidin-1-yl)methyl]phenol is COc1ccc(OC)c(-c2ccc(O)c(CN3CCCC(C)C3)c2)c1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-2-[(3-methylpiperidin-1-yl)methyl]phenol?
The InChIKey is GDKAGLKIRSSLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-15-5-4-10-22(13-15)14-17-11-16(6-8-20(17)23)19-12-18(24-2)7-9-21(19)25-3/h6-9,11-12,15,23H,4-5,10,13-14H2,1-3H3.
What are the key properties of 4-(2,5-dimethoxyphenyl)-2-[(3-methylpiperidin-1-yl)methyl]phenol?
4-(2,5-dimethoxyphenyl)-2-[(3-methylpiperidin-1-yl)methyl]phenol has a molecular weight of 341.45 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)-2-[(3-methylpiperidin-1-yl)methyl]phenol is sourced from PubChem (CID 45488792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).