2-[(4-aminopiperidin-1-yl)methyl]-6-(2-methoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol

C25H32N2O2 — CID 162645350

IUPAC2-[(4-aminopiperidin-1-yl)methyl]-6-(2-methoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
SMILESC=CCc1ccc(OC)c(-c2cc(CC=C)cc(CN3CCC(N)CC3)c2O)c1
InChIInChI=1S/C25H32N2O2/c1-4-6-18-8-9-24(29-3)22(15-18)23-16-19(7-5-2)14-20(25(23)28)17-27-12-10-21(26)11-13-27/h4-5,8-9,14-16,21,28H,1-2,6-7,10-13,17,26H2,3H3
InChIKeyILQIXWWCOAUNTL-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.45
Rot. Bonds8

About 2-[(4-aminopiperidin-1-yl)methyl]-6-(2-methoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol

2-[(4-aminopiperidin-1-yl)methyl]-6-(2-methoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol (PubChem CID 162645350) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 2-[(4-aminopiperidin-1-yl)methyl]-6-(2-methoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol.

Molecular Properties

Compound Name2-[(4-aminopiperidin-1-yl)methyl]-6-(2-methoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
PubChem CID162645350
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name2-[(4-aminopiperidin-1-yl)methyl]-6-(2-methoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
SMILESC=CCc1ccc(OC)c(-c2cc(CC=C)cc(CN3CCC(N)CC3)c2O)c1
InChIInChI=1S/C25H32N2O2/c1-4-6-18-8-9-24(29-3)22(15-18)23-16-19(7-5-2)14-20(25(23)28)17-27-12-10-21(26)11-13-27/h4-5,8-9,14-16,21,28H,1-2,6-7,10-13,17,26H2,3H3
InChIKeyILQIXWWCOAUNTL-UHFFFAOYSA-N
XLogP4.45
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ezlopitant
CID 188927
CP-100263
CID 9796216
CP-99994
CID 5311057
Ezlopitant, hydroxy-
CID 6426129
2-{[(2-Methoxyphenyl)methyl]amino}-1-(3-methylphenyl)ethan-1-ol
CID 23647927
1-(2-(2-Methoxyphenyl)-1-phenylethyl)piperazine
CID 44414722
(2S)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 105083
(2,5-Dimethoxy-benzyl)-((2S,3S)-2-phenyl-piperidin-3-yl)-amine
CID 9967131
1-((2-Methoxyphenyl)(phenyl)methyl)-4-phenylpiperidin-4-ol
CID 10109899
(2S,3S)-2-Phenyl-3-(5-(2,2,2-trifluoro-1-(trifluoromethyl)ethyl)-2-methoxybenzyl)aminopiperidine
CID 15549736
(2S,3S)-3-(2-Methoxy-5-(2,2,2-trifluoroethyl)benzyl)amino-2-phenylpiperidine
CID 15549737
(2S,3S)-N-(5-tert-butyl-2-methoxybenzyl)-2-phenylpiperidin-3-amine
CID 44433393

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminopiperidin-1-yl)methyl]-6-(2-methoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol?
The IUPAC name of 2-[(4-aminopiperidin-1-yl)methyl]-6-(2-methoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol (CID 162645350) is 2-[(4-aminopiperidin-1-yl)methyl]-6-(2-methoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol.
What is the SMILES notation for 2-[(4-aminopiperidin-1-yl)methyl]-6-(2-methoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol?
The canonical SMILES for 2-[(4-aminopiperidin-1-yl)methyl]-6-(2-methoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol is C=CCc1ccc(OC)c(-c2cc(CC=C)cc(CN3CCC(N)CC3)c2O)c1.
What is the InChIKey of 2-[(4-aminopiperidin-1-yl)methyl]-6-(2-methoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol?
The InChIKey is ILQIXWWCOAUNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-4-6-18-8-9-24(29-3)22(15-18)23-16-19(7-5-2)14-20(25(23)28)17-27-12-10-21(26)11-13-27/h4-5,8-9,14-16,21,28H,1-2,6-7,10-13,17,26H2,3H3.
What are the key properties of 2-[(4-aminopiperidin-1-yl)methyl]-6-(2-methoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol?
2-[(4-aminopiperidin-1-yl)methyl]-6-(2-methoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol has a molecular weight of 392.54 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminopiperidin-1-yl)methyl]-6-(2-methoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol is sourced from PubChem (CID 162645350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).