N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethanamine

C25H36N2O2 — CID 7352882

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethanamine
SMILESCOc1ccc(CNCC[C@]2(c3ccccc3)C[C@@H](C)N(C)C[C@H]2C)cc1OC
InChIInChI=1S/C25H36N2O2/c1-19-18-27(3)20(2)16-25(19,22-9-7-6-8-10-22)13-14-26-17-21-11-12-23(28-4)24(15-21)29-5/h6-12,15,19-20,26H,13-14,16-18H2,1-5H3/t19-,20-,25+/m1/s1
InChIKeyOBUCWJVKGWIGLC-FHAGJXEFSA-N
MW396.58 g/mol
LogP4.48
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethanamine

N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethanamine (PubChem CID 7352882) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethanamine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethanamine
PubChem CID7352882
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethanamine
SMILESCOc1ccc(CNCC[C@]2(c3ccccc3)C[C@@H](C)N(C)C[C@H]2C)cc1OC
InChIInChI=1S/C25H36N2O2/c1-19-18-27(3)20(2)16-25(19,22-9-7-6-8-10-22)13-14-26-17-21-11-12-23(28-4)24(15-21)29-5/h6-12,15,19-20,26H,13-14,16-18H2,1-5H3/t19-,20-,25+/m1/s1
InChIKeyOBUCWJVKGWIGLC-FHAGJXEFSA-N
XLogP4.48
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethanamine
CID 3489229
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
N-[(4-methoxyphenyl)methyl]-N-[2-[(2R,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethyl]propanamide
CID 7358418
5-[(3,4-dimethoxyphenyl)methylamino]-1-methylpiperidin-2-one
CID 64656501
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine
CID 15326859
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine
CID 60688002
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17367645
2-cyanoethyl-[(3,4-dimethoxyphenyl)methyl]-[2-(1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl)ethyl]azanium dichloride
CID 44658875
3-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 115639482
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-phenylethanamine
CID 39422750
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
CID 57403137

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethanamine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethanamine (CID 7352882) is N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethanamine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethanamine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethanamine is COc1ccc(CNCC[C@]2(c3ccccc3)C[C@@H](C)N(C)C[C@H]2C)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethanamine?
The InChIKey is OBUCWJVKGWIGLC-FHAGJXEFSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-19-18-27(3)20(2)16-25(19,22-9-7-6-8-10-22)13-14-26-17-21-11-12-23(28-4)24(15-21)29-5/h6-12,15,19-20,26H,13-14,16-18H2,1-5H3/t19-,20-,25+/m1/s1.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethanamine?
N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethanamine has a molecular weight of 396.58 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethanamine is sourced from PubChem (CID 7352882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).