N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethanamine

C26H38N2O3 — CID 3489229

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethanamine
SMILESCOc1ccc(C2(CCNCc3ccc(OC)c(OC)c3)CC(C)N(C)CC2C)cc1
InChIInChI=1S/C26H38N2O3/c1-19-18-28(3)20(2)16-26(19,22-8-10-23(29-4)11-9-22)13-14-27-17-21-7-12-24(30-5)25(15-21)31-6/h7-12,15,19-20,27H,13-14,16-18H2,1-6H3
InChIKeyJPXNLMLEBRFIDG-UHFFFAOYSA-N
MW426.60 g/mol
LogP4.49
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethanamine

N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethanamine (PubChem CID 3489229) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethanamine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethanamine
PubChem CID3489229
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethanamine
SMILESCOc1ccc(C2(CCNCc3ccc(OC)c(OC)c3)CC(C)N(C)CC2C)cc1
InChIInChI=1S/C26H38N2O3/c1-19-18-28(3)20(2)16-26(19,22-8-10-23(29-4)11-9-22)13-14-27-17-21-7-12-24(30-5)25(15-21)31-6/h7-12,15,19-20,27H,13-14,16-18H2,1-6H3
InChIKeyJPXNLMLEBRFIDG-UHFFFAOYSA-N
XLogP4.49
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethanamine
CID 7352882
4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]-1,2,5-trimethylpiperidin-4-ol
CID 3105295
4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]-1,2,5-trimethylpiperidin-4-ol;dihydrochloride
CID 90485071
2-[(2R,4S,5S)-4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethanamine
CID 7198410
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 737219
N-[(4-methoxyphenyl)methyl]-N-[2-[(2R,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethyl]propanamide
CID 7358418
2-(3,4-dimethoxyphenyl)-N-[(6-methoxynaphthalen-2-yl)methyl]ethanamine
CID 17410141
5-[(3,4-dimethoxyphenyl)methylamino]-1-methylpiperidin-2-one
CID 64656501
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine
CID 60688002
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;oxalic acid
CID 17365906
N-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylamino]propanamide
CID 109022434
1-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]methanamine
CID 43317290

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethanamine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethanamine (CID 3489229) is N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethanamine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethanamine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethanamine is COc1ccc(C2(CCNCc3ccc(OC)c(OC)c3)CC(C)N(C)CC2C)cc1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethanamine?
The InChIKey is JPXNLMLEBRFIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-19-18-28(3)20(2)16-26(19,22-8-10-23(29-4)11-9-22)13-14-27-17-21-7-12-24(30-5)25(15-21)31-6/h7-12,15,19-20,27H,13-14,16-18H2,1-6H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethanamine?
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethanamine has a molecular weight of 426.60 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethanamine is sourced from PubChem (CID 3489229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).